Isosymmetrical Phase Transition and Charge Ordering in the mixed valence vanadate β-YbV4O8
Authors:Friese, Karen; Kanke, Yasushi; Fitch, Andy N.; Grzechnik, Andrzej
Journal:Chemistry of Materials 19 4882-4889 (2007)
DOI:https://dx.doi.org/10.1021/cm0713475
B-IncStrDB ID: nuqTrLm7yYG Entry date: 2022-01-10 Last revision: 2022-01-10
290_superstructure
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb [ Help ]
Formula weight: 504.80 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,1/4-y,3/4-z |
| 3 | -x,-y,1/2-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,3/4-y,1/4-z |
| 7 | -x,1/2-y,-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.06580(10) Å [ Help ]
b: 21.2656(2) Å [ Help ]
c: 5.76660(10) Å [ Help ]
α: 89.8901(12) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1111.74(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 290 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.524 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1179 [ Help ]
Maximum transmission factor: 0.2001 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8395(15). Twin Volume fraction II = 0.1605(15). [ Help ]
Total nb. of reflections: 1787 [ Help ]
Nb. of observed reflections: 1565 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0444 [ Help ]
wR(obs): 0.0373 [ Help ]
R(all): 0.0739 [ Help ]
wR(all): 0.0380 [ Help ]
S(all): 6.21 [ Help ]
S(obs): 6.54 [ Help ]
Nb. of reflections: 1787 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0055 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 4.84 e_Å-3 [ Help ]
Δρ(min): -10.04 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1125(46) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.04440(19) | 0.05564(8) | 0.1234(4) | Uani | 0.0071(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.07368(18) | 0.55912(8) | 0.1254(4) | Uani | 0.0071(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.08198(18) | 0.30288(8) | 0.1262(4) | Uani | 0.0071(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.09116(18) | 0.79852(8) | 0.1247(4) | Uani | 0.0071(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2920(8) | 0.3289(3) | 0.1403(16) | Uani | 0.0083(12) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2957(8) | 0.8299(3) | 0.1118(16) | Uani | 0.0083(12) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3811(8) | 0.4871(4) | 0.1336(16) | Uani | 0.0081(12) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3849(8) | 0.9879(4) | 0.1154(16) | Uani | 0.0081(12) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4612(9) | 0.1109(4) | 0.1286(17) | Uani | 0.0104(14) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4877(8) | 0.6060(4) | 0.1234(16) | Uani | 0.0104(14) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0857(8) | 0.4644(4) | 0.1326(16) | Uani | 0.0094(13) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0858(8) | 0.9641(4) | 0.1172(16) | Uani | 0.0094(13) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24230(6) | 0.171214(19) | 0.12876(9) | Uani | 0.00757(11) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0090(5) | 0.0065(5) | 0.0057(5) | 0.0001(4) | -0.0005(5) | 0.0003(6) |
| V12 | V | 0.0090(5) | 0.0065(5) | 0.0057(5) | 0.0001(4) | -0.0005(5) | 0.0003(6) |
| V21 | V | 0.0074(5) | 0.0077(5) | 0.0061(5) | 0.0000(4) | 0.0000(5) | 0.0006(6) |
| V22 | V | 0.0074(5) | 0.0077(5) | 0.0061(5) | 0.0000(4) | 0.0000(5) | 0.0006(6) |
| O11 | O | 0.0063(18) | 0.010(2) | 0.009(2) | -0.0014(17) | 0.004(2) | -0.003(2) |
| O12 | O | 0.0063(18) | 0.010(2) | 0.009(2) | -0.0014(17) | 0.004(2) | -0.003(2) |
| O21 | O | 0.010(2) | 0.007(2) | 0.008(2) | 0.0023(17) | 0.000(2) | 0.000(3) |
| O22 | O | 0.010(2) | 0.007(2) | 0.008(2) | 0.0023(17) | 0.000(2) | 0.000(3) |
| O31 | O | 0.013(2) | 0.012(2) | 0.006(2) | 0.0011(18) | 0.000(2) | 0.002(3) |
| O32 | O | 0.013(2) | 0.012(2) | 0.006(2) | 0.0011(18) | 0.000(2) | 0.002(3) |
| O41 | O | 0.012(2) | 0.009(2) | 0.008(2) | 0.0004(18) | 0.000(3) | 0.000(3) |
| O42 | O | 0.012(2) | 0.009(2) | 0.008(2) | 0.0004(18) | 0.000(3) | 0.000(3) |
| Yb1 | Yb | 0.00724(19) | 0.00797(18) | 0.00751(19) | 0.00031(19) | 0.0000(2) | -0.00005(13) |
290_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.06580(10) Å [ Help ]
b: 10.6328(2) Å [ Help ]
c: 2.88330(10) Å [ Help ]
α: 89.8901(12) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.935(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 290 K [ Help ]
Cell remarks: LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF. [ Help ]
μ: 31.524 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1179 [ Help ]
Maximum transmission factor: 0.2001 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8395(15). Twin Volume fraction II = 0.1605(15). [ Help ]
Total nb. of reflections: 1787 [ Help ]
Nb. of observed reflections: 1565 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0444 [ Help ]
wR(obs): 0.0373 [ Help ]
R(all): 0.0739 [ Help ]
wR(all): 0.0380 [ Help ]
S(all): 6.21 [ Help ]
S(obs): 6.54 [ Help ]
Nb. of reflections: 1787 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0055 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 4.84 e_Å-3 [ Help ]
Δρ(min): -10.04 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1125(46) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.05904(13) | 0.11476(10) | 0.2488(6) | Uani | 0.0071(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08657(12) | 0.60140(11) | 0.2510(6) | Uani | 0.0071(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2938(5) | 0.6587(5) | 0.252(3) | Uani | 0.0083(12) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3830(5) | 0.9750(4) | 0.249(3) | Uani | 0.0081(12) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4744(6) | 0.2169(5) | 0.252(2) | Uani | 0.0104(14) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0857(5) | 0.9285(4) | 0.250(3) | Uani | 0.0094(13) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24230(6) | 0.34243(4) | 0.29997(9) | Uani | 0.00757(12) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0090(5) | 0.0065(5) | 0.0057(5) | 0.0001(4) | -0.0005(5) | 0.0003(6) |
| V2 | V | 0.0074(5) | 0.0077(5) | 0.0061(5) | 0.0000(4) | 0.0000(5) | 0.0006(6) |
| O1 | O | 0.0063(18) | 0.010(2) | 0.009(2) | -0.0014(17) | 0.004(2) | -0.003(2) |
| O2 | O | 0.010(2) | 0.007(2) | 0.008(2) | 0.0023(17) | 0.000(2) | 0.000(3) |
| O3 | O | 0.013(2) | 0.012(2) | 0.006(2) | 0.0011(18) | 0.000(2) | 0.002(3) |
| O4 | O | 0.012(2) | 0.009(2) | 0.008(2) | 0.0004(18) | 0.000(3) | 0.000(3) |
| Yb1 | Yb | 0.00724(19) | 0.00797(18) | 0.0075(2) | 0.00031(19) | 0.0000(2) | 0.00204(14) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0352(3) | 0 |
| V1y1 | -0.0084(3) | 0 |
| V1z1 | -0.0047(12) | 0 |
| V2x1 | 0.00513(16) | 0 |
| V2y1 | -0.00488(14) | 0 |
| V2z1 | -0.0017(5) | 0 |
| O1x1 | 0.0019(6) | 0 |
| O1y1 | 0.0010(5) | 0 |
| O1z1 | -0.0297(18) | 0 |
| O2x1 | 0.0025(8) | 0 |
| O2y1 | 0.0011(7) | 0 |
| O2z1 | -0.024(3) | 0 |
| O3x1 | -0.136(6) | 0 |
| O3y1 | 0.051(6) | 0 |
| O3z1 | 0.05(2) | 0 |
| O4x1 | 0.0001(8) | 0 |
| O4y1 | -0.0003(7) | 0 |
| O4z1 | -0.018(2) | 0 |
250_superstructure
Chemical data
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.06350(10) Å [ Help ]
b: 21.2622(2) Å [ Help ]
c: 5.76320(10) Å [ Help ]
α: 89.8765(11) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1110.62(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 250 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.486 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0999 [ Help ]
Maximum transmission factor: 0.1816 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8354(17). Twin Volume fraction II = 0.1646(17). [ Help ]
Total nb. of reflections: 1770 [ Help ]
Nb. of observed reflections: 1618 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0466 [ Help ]
wR(obs): 0.0487 [ Help ]
R(all): 0.0746 [ Help ]
wR(all): 0.0498 [ Help ]
S(all): 10.42 [ Help ]
S(obs): 10.67 [ Help ]
Nb. of reflections: 1770 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0053 [ Help ]
Δ/σ(mean): 0.0007 [ Help ]
Δρ(max): 5.57 e_Å-3 [ Help ]
Δρ(min): -9.79 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1712(97) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.0445(2) | 0.05544(10) | 0.1236(4) | Uani | 0.0087(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.0733(2) | 0.55916(9) | 0.1253(4) | Uani | 0.0087(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.08194(19) | 0.30283(9) | 0.1263(4) | Uani | 0.0079(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.0911(2) | 0.79861(9) | 0.1243(4) | Uani | 0.0079(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2906(9) | 0.3282(4) | 0.1370(18) | Uani | 0.0121(14) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2958(10) | 0.8303(4) | 0.1107(18) | Uani | 0.0121(14) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3796(9) | 0.4869(4) | 0.1341(19) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3860(9) | 0.9876(4) | 0.1146(19) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4613(10) | 0.1119(4) | 0.1266(19) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4863(9) | 0.6055(4) | 0.1227(19) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0852(9) | 0.4647(4) | 0.134(2) | Uani | 0.0108(14) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0842(9) | 0.9634(4) | 0.117(2) | Uani | 0.0108(14) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24208(6) | 0.17122(2) | 0.12889(10) | Uani | 0.00841(13) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0098(6) | 0.0094(6) | 0.0069(6) | 0.0002(4) | 0.0009(6) | 0.0005(6) |
| V12 | V | 0.0098(6) | 0.0094(6) | 0.0069(6) | 0.0002(4) | 0.0009(6) | 0.0005(6) |
| V21 | V | 0.0069(5) | 0.0094(6) | 0.0076(6) | -0.0004(4) | 0.0001(6) | -0.0014(6) |
| V22 | V | 0.0069(5) | 0.0094(6) | 0.0076(6) | -0.0004(4) | 0.0001(6) | -0.0014(6) |
| O11 | O | 0.012(2) | 0.020(3) | 0.004(2) | 0.002(2) | -0.002(3) | -0.003(3) |
| O12 | O | 0.012(2) | 0.020(3) | 0.004(2) | 0.002(2) | -0.002(3) | -0.003(3) |
| O21 | O | 0.007(2) | 0.013(2) | 0.010(3) | 0.0051(19) | 0.000(3) | 0.002(3) |
| O22 | O | 0.007(2) | 0.013(2) | 0.010(3) | 0.0051(19) | 0.000(3) | 0.002(3) |
| O31 | O | 0.013(2) | 0.010(3) | 0.007(3) | -0.005(2) | 0.004(3) | -0.001(3) |
| O32 | O | 0.013(2) | 0.010(3) | 0.007(3) | -0.005(2) | 0.004(3) | -0.001(3) |
| O41 | O | 0.011(2) | 0.012(2) | 0.010(3) | 0.001(2) | 0.003(3) | 0.001(3) |
| O42 | O | 0.011(2) | 0.012(2) | 0.010(3) | 0.001(2) | 0.003(3) | 0.001(3) |
| Yb1 | Yb | 0.0072(2) | 0.0098(2) | 0.0082(2) | 0.00033(19) | 0.0001(2) | -0.00033(15) |
250_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.06350(10) Å [ Help ]
b: 10.6311(2) Å [ Help ]
c: 2.88160(10) Å [ Help ]
α: 89.8765(11) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.656(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 250 K [ Help ]
Cell remarks: LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF. [ Help ]
μ: 31.486 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0999 [ Help ]
Maximum transmission factor: 0.1816 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8354(17). Twin Volume fraction II = 0.1646(17). [ Help ]
Total nb. of reflections: 1770 [ Help ]
Nb. of observed reflections: 1618 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0466 [ Help ]
wR(obs): 0.0487 [ Help ]
R(all): 0.0746 [ Help ]
wR(all): 0.0499 [ Help ]
S(all): 10.42 [ Help ]
S(obs): 10.67 [ Help ]
Nb. of reflections: 1770 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0053 [ Help ]
Δ/σ(mean): 0.0007 [ Help ]
Δρ(max): 5.57 e_Å-3 [ Help ]
Δρ(min): -9.79 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1712(97) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.05891(14) | 0.11460(12) | 0.2489(6) | Uani | 0.0087(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08652(13) | 0.60143(12) | 0.2506(7) | Uani | 0.0079(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2932(6) | 0.6585(6) | 0.248(3) | Uani | 0.0121(14) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3828(6) | 0.9744(5) | 0.249(3) | Uani | 0.0102(14) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4738(6) | 0.2174(5) | 0.249(3) | Uani | 0.0102(14) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0847(6) | 0.9282(5) | 0.252(3) | Uani | 0.0108(14) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24208(6) | 0.34245(4) | 0.30011(10) | Uani | 0.00841(14) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0098(6) | 0.0094(6) | 0.0069(6) | 0.0002(4) | 0.0009(6) | 0.0005(6) |
| V2 | V | 0.0069(5) | 0.0094(6) | 0.0076(6) | -0.0004(4) | 0.0001(6) | -0.0014(6) |
| O1 | O | 0.012(2) | 0.020(3) | 0.004(2) | 0.002(2) | -0.002(3) | -0.003(3) |
| O2 | O | 0.007(2) | 0.013(2) | 0.010(3) | 0.0051(19) | 0.000(3) | 0.002(3) |
| O3 | O | 0.013(2) | 0.010(3) | 0.007(3) | -0.005(2) | 0.004(3) | -0.001(3) |
| O4 | O | 0.011(2) | 0.012(2) | 0.010(3) | 0.001(2) | 0.003(3) | 0.001(3) |
| Yb1 | Yb | 0.0072(2) | 0.0098(2) | 0.0082(2) | 0.00033(19) | 0.0002(2) | 0.00225(16) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0347(3) | 0 |
| V1y1 | -0.0090(3) | 0 |
| V1z1 | -0.0040(14) | 0 |
| V2x1 | 0.00513(17) | 0 |
| V2y1 | -0.00472(16) | 0 |
| V2z1 | -0.0022(6) | 0 |
| O1x1 | 0.0027(8) | 0 |
| O1y1 | 0.0022(7) | 0 |
| O1z1 | -0.027(2) | 0 |
| O2x1 | 0.0042(9) | 0 |
| O2y1 | 0.0009(9) | 0 |
| O2z1 | -0.025(3) | 0 |
| O3x1 | -0.119(7) | 0 |
| O3y1 | 0.061(6) | 0 |
| O3z1 | 0.04(2) | 0 |
| O4x1 | -0.0006(8) | 0 |
| O4y1 | -0.0015(8) | 0 |
| O4z1 | -0.020(3) | 0 |
200_superstructure
Chemical data
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.06040(10) Å [ Help ]
b: 21.2578(2) Å [ Help ]
c: 5.76140(10) Å [ Help ]
α: 89.8574(11) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1109.67(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 200 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.514 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1003 [ Help ]
Maximum transmission factor: 0.1948 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.843(2). Twin Volume fraction II = 0.157(2). [ Help ]
Total nb. of reflections: 1691 [ Help ]
Nb. of observed reflections: 1549 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0533 [ Help ]
wR(obs): 0.0565 [ Help ]
R(all): 0.0832 [ Help ]
wR(all): 0.0576 [ Help ]
S(all): 12.39 [ Help ]
S(obs): 12.72 [ Help ]
Nb. of reflections: 1691 [ Help ]
Nb. of parameters: 84 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0167 [ Help ]
Δ/σ(mean): 0.0008 [ Help ]
Δρ(max): 5.81 e_Å-3 [ Help ]
Δρ(min): -9.67 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1145(14) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.0447(2) | 0.05549(10) | 0.1234(5) | Uani | 0.0084(4) | 8 | 1 | d | . | . | . |
| V12 | V | 0.0736(2) | 0.55896(10) | 0.1247(5) | Uani | 0.0084(4) | 8 | 1 | d | . | . | . |
| V21 | V | 0.0824(2) | 0.30298(10) | 0.1261(5) | Uani | 0.0083(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.0912(2) | 0.79868(10) | 0.1245(5) | Uani | 0.0083(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2910(10) | 0.3278(5) | 0.135(2) | Uani | 0.0119(15) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2961(10) | 0.8298(5) | 0.111(2) | Uani | 0.0119(15) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3803(10) | 0.4868(5) | 0.135(2) | Uani | 0.0104(15) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3861(10) | 0.9874(5) | 0.115(2) | Uani | 0.0104(15) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4623(10) | 0.1112(4) | 0.127(2) | Uani | 0.0097(15) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4880(10) | 0.6054(4) | 0.124(2) | Uani | 0.0097(15) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0861(10) | 0.4648(5) | 0.133(2) | Uani | 0.0107(15) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0851(10) | 0.9635(5) | 0.119(2) | Uani | 0.0107(15) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24242(7) | 0.17126(2) | 0.12870(11) | Uani | 0.00861(14) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0081(6) | 0.0100(6) | 0.0073(6) | -0.0011(5) | 0.0004(6) | 0.0006(6) |
| V12 | V | 0.0081(6) | 0.0100(6) | 0.0073(6) | -0.0011(5) | 0.0004(6) | 0.0006(6) |
| V21 | V | 0.0085(6) | 0.0078(6) | 0.0086(7) | -0.0006(4) | -0.0010(6) | 0.0006(6) |
| V22 | V | 0.0085(6) | 0.0078(6) | 0.0086(7) | -0.0006(4) | -0.0010(6) | 0.0006(6) |
| O11 | O | 0.009(2) | 0.016(3) | 0.010(3) | 0.000(2) | -0.001(3) | -0.007(3) |
| O12 | O | 0.009(2) | 0.016(3) | 0.010(3) | 0.000(2) | -0.001(3) | -0.007(3) |
| O21 | O | 0.015(3) | 0.009(2) | 0.007(3) | 0.009(2) | -0.003(3) | 0.001(3) |
| O22 | O | 0.015(3) | 0.009(2) | 0.007(3) | 0.009(2) | -0.003(3) | 0.001(3) |
| O31 | O | 0.013(3) | 0.008(3) | 0.008(3) | -0.003(2) | -0.002(3) | -0.002(3) |
| O32 | O | 0.013(3) | 0.008(3) | 0.008(3) | -0.003(2) | -0.002(3) | -0.002(3) |
| O41 | O | 0.009(2) | 0.007(2) | 0.016(3) | -0.001(2) | -0.002(3) | 0.005(3) |
| O42 | O | 0.009(2) | 0.007(2) | 0.016(3) | -0.001(2) | -0.002(3) | 0.005(3) |
| Yb1 | Yb | 0.0078(2) | 0.0093(2) | 0.0087(3) | 0.0004(2) | -0.0001(2) | 0.00011(16) |
200_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.06040(10) Å [ Help ]
b: 10.6289(2) Å [ Help ]
c: 2.88070(10) Å [ Help ]
α: 89.8574(11) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.417(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 200 K [ Help ]
Cell remarks: LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF. [ Help ]
μ: 31.514 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1003 [ Help ]
Maximum transmission factor: 0.1948 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.843(2). Twin Volume fraction II = 0.157(2). [ Help ]
Total nb. of reflections: 1691 [ Help ]
Nb. of observed reflections: 1549 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0533 [ Help ]
wR(obs): 0.0565 [ Help ]
R(all): 0.0832 [ Help ]
wR(all): 0.0576 [ Help ]
S(all): 12.39 [ Help ]
S(obs): 12.73 [ Help ]
Nb. of reflections: 1691 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0039 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 5.81 e_Å-3 [ Help ]
Δρ(min): -9.67 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1145(14) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.05914(15) | 0.11445(13) | 0.2481(7) | Uani | 0.0084(4) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08678(14) | 0.60166(13) | 0.2506(7) | Uani | 0.0083(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2936(7) | 0.6576(6) | 0.246(3) | Uani | 0.0119(15) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3832(7) | 0.9742(6) | 0.250(3) | Uani | 0.0104(15) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4751(7) | 0.2166(6) | 0.251(3) | Uani | 0.0097(15) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0856(6) | 0.9283(6) | 0.252(3) | Uani | 0.0107(15) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24242(7) | 0.34251(5) | 0.29995(11) | Uani | 0.00861(16) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0081(6) | 0.0100(6) | 0.0073(6) | -0.0011(5) | 0.0004(6) | 0.0006(6) |
| V2 | V | 0.0085(6) | 0.0078(6) | 0.0086(7) | -0.0006(4) | -0.0010(6) | 0.0006(6) |
| O1 | O | 0.009(2) | 0.016(3) | 0.010(3) | 0.000(2) | -0.001(3) | -0.007(3) |
| O2 | O | 0.015(3) | 0.009(2) | 0.007(3) | 0.009(2) | -0.003(3) | 0.001(3) |
| O3 | O | 0.013(3) | 0.008(3) | 0.008(3) | -0.003(2) | -0.002(3) | -0.002(3) |
| O4 | O | 0.009(2) | 0.007(2) | 0.016(3) | -0.001(2) | -0.002(3) | 0.005(3) |
| Yb1 | Yb | 0.0078(2) | 0.0093(2) | 0.0088(3) | 0.0004(2) | 0.0001(2) | 0.00255(17) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0345(4) | 0 |
| V1y1 | -0.0083(4) | 0 |
| V1z1 | -0.0032(15) | 0 |
| V2x1 | 0.00494(19) | 0 |
| V2y1 | -0.00480(17) | 0 |
| V2z1 | -0.0018(7) | 0 |
| O1x1 | 0.0026(8) | 0 |
| O1y1 | 0.0021(7) | 0 |
| O1z1 | -0.025(3) | 0 |
| O2x1 | 0.0038(10) | 0 |
| O2y1 | 0.0008(10) | 0 |
| O2z1 | -0.026(4) | 0 |
| O3x1 | -0.126(7) | 0 |
| O3y1 | 0.057(7) | 0 |
| O3z1 | 0.04(3) | 0 |
| O4x1 | -0.0006(9) | 0 |
| O4y1 | -0.0016(9) | 0 |
| O4z1 | -0.016(3) | 0 |
175_superstructure
Chemical data
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.04940(10) Å [ Help ]
b: 21.2416(4) Å [ Help ]
c: 5.78400(10) Å [ Help ]
α: 90.030(3) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1111.82(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 175 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.453 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1023 [ Help ]
Maximum transmission factor: 0.2117 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8420(16). Twin Volume fraction II = 0.1580(16). [ Help ]
Total nb. of reflections: 1800 [ Help ]
Nb. of observed reflections: 1558 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0447 [ Help ]
wR(obs): 0.0378 [ Help ]
R(all): 0.0755 [ Help ]
wR(all): 0.0389 [ Help ]
S(all): 6.07 [ Help ]
S(obs): 6.37 [ Help ]
Nb. of reflections: 1798 [ Help ]
Nb. of parameters: 78 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0178 [ Help ]
Δ/σ(mean): 0.0022 [ Help ]
Δρ(max): 6.39 e_Å-3 [ Help ]
Δρ(min): -11.59 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 865(37) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.04731(18) | 0.05508(9) | 0.1225(4) | Uani | 0.0054(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.07374(18) | 0.55801(9) | 0.1218(4) | Uani | 0.0054(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.08378(18) | 0.30403(9) | 0.1241(4) | Uani | 0.0056(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.09042(18) | 0.79900(9) | 0.1246(4) | Uani | 0.0056(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2830(8) | 0.3277(4) | 0.1340(16) | Uani | 0.0094(13) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2967(8) | 0.8304(4) | 0.1111(17) | Uani | 0.0094(13) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3818(8) | 0.4868(4) | 0.1366(17) | Uani | 0.0077(10) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3869(8) | 0.9887(4) | 0.1142(16) | Uani | 0.0077(10) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4633(8) | 0.1110(4) | 0.1223(17) | Uani | 0.0077(10) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4904(8) | 0.6050(4) | 0.1273(17) | Uani | 0.0077(10) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0870(8) | 0.4645(4) | 0.1337(17) | Uani | 0.0073(13) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0870(8) | 0.9630(4) | 0.1121(16) | Uani | 0.0073(13) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24350(6) | 0.17192(2) | 0.13004(9) | Uani | 0.00578(11) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0053(5) | 0.0066(5) | 0.0042(6) | 0.0001(4) | -0.0006(5) | -0.0007(6) |
| V12 | V | 0.0053(5) | 0.0066(5) | 0.0042(6) | 0.0001(4) | -0.0006(5) | -0.0007(6) |
| V21 | V | 0.0046(4) | 0.0073(5) | 0.0049(5) | -0.0001(4) | -0.0002(5) | -0.0012(6) |
| V22 | V | 0.0046(4) | 0.0073(5) | 0.0049(5) | -0.0001(4) | -0.0002(5) | -0.0012(6) |
| O11 | O | 0.010(2) | 0.014(2) | 0.005(2) | -0.0008(19) | -0.003(3) | 0.002(3) |
| O12 | O | 0.010(2) | 0.014(2) | 0.005(2) | -0.0008(19) | -0.003(3) | 0.002(3) |
| O21 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O22 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O31 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O32 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O41 | O | 0.008(2) | 0.008(2) | 0.006(2) | 0.0016(19) | -0.002(2) | -0.002(3) |
| O42 | O | 0.008(2) | 0.008(2) | 0.006(2) | 0.0016(19) | -0.002(2) | -0.002(3) |
| Yb1 | Yb | 0.00527(18) | 0.00724(19) | 0.00483(19) | 0.0001(2) | 0.0000(2) | -0.00071(13) |
175_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.04940(10) Å [ Help ]
b: 10.6208(4) Å [ Help ]
c: 2.89200(10) Å [ Help ]
α: 90.030(3) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.955(15) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
Cell measurement temperature: 175 K [ Help ]
Cell remarks: Lattice parameter extrapolated from LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF in temperature range from 290 to 10K. [ Help ]
μ: 31.453 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.1023 [ Help ]
Maximum transmission factor: 0.2117 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8420(16). Twin Volume fraction II = 0.1580(16). [ Help ]
Total nb. of reflections: 1800 [ Help ]
Nb. of observed reflections: 1558 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0447 [ Help ]
wR(obs): 0.0378 [ Help ]
R(all): 0.0755 [ Help ]
wR(all): 0.0389 [ Help ]
S(all): 6.07 [ Help ]
S(obs): 6.37 [ Help ]
Nb. of reflections: 1798 [ Help ]
Nb. of parameters: 78 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0115 [ Help ]
Δ/σ(mean): 0.0009 [ Help ]
Δρ(max): 6.39 e_Å-3 [ Help ]
Δρ(min): -11.59 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 865(37) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.06053(12) | 0.11310(11) | 0.2443(6) | Uani | 0.0054(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08710(12) | 0.60303(11) | 0.2487(6) | Uani | 0.0056(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2898(5) | 0.6581(5) | 0.245(3) | Uani | 0.0094(13) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3843(5) | 0.9755(5) | 0.251(3) | Uani | 0.0077(10) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4768(6) | 0.2160(5) | 0.250(3) | Uani | 0.0077(10) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0870(5) | 0.9275(5) | 0.246(3) | Uani | 0.0073(13) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24350(6) | 0.34385(4) | 0.30196(9) | Uani | 0.00578(12) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0053(5) | 0.0066(5) | 0.0042(6) | 0.0001(4) | -0.0006(5) | -0.0007(6) |
| V2 | V | 0.0046(4) | 0.0073(5) | 0.0049(5) | -0.0001(4) | -0.0002(5) | -0.0012(6) |
| O1 | O | 0.010(2) | 0.014(2) | 0.005(2) | -0.0008(19) | -0.003(3) | 0.002(3) |
| O2 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O3 | O | 0.0091(15) | 0.0092(18) | 0.0049(17) | 0.0026(13) | -0.0014(18) | -0.0051(19) |
| O4 | O | 0.008(2) | 0.008(2) | 0.006(2) | 0.0016(19) | -0.002(2) | -0.002(3) |
| Yb1 | Yb | 0.00527(18) | 0.00724(19) | 0.00464(19) | 0.0001(2) | 0.0000(2) | 0.00122(13) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0305(3) | 0 |
| V1y1 | -0.0068(3) | 0 |
| V1z1 | 0.0017(12) | 0 |
| V2x1 | 0.00372(16) | 0 |
| V2y1 | -0.00563(15) | 0 |
| V2z1 | 0.0005(6) | 0 |
| O1x1 | 0.0072(7) | 0 |
| O1y1 | 0.0027(6) | 0 |
| O1z1 | -0.0240(19) | 0 |
| O2x1 | 0.0033(8) | 0 |
| O2y1 | 0.0026(8) | 0 |
| O2z1 | -0.030(3) | 0 |
| O3x1 | -0.126(6) | 0 |
| O3y1 | 0.056(6) | 0 |
| O3z1 | -0.05(2) | 0 |
| O4x1 | 0.0000(8) | 0 |
| O4y1 | -0.0017(7) | 0 |
| O4z1 | -0.025(2) | 0 |
150_superstructure
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.04940(10) Å [ Help ]
b: 21.2286(4) Å [ Help ]
c: 5.78660(10) Å [ Help ]
α: 90.1271(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1111.64(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 150 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.458 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0712 [ Help ]
Maximum transmission factor: 0.1718 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8390(17). Twin Volume fraction II = 0.1610(17). [ Help ]
Total nb. of reflections: 1781 [ Help ]
Nb. of observed reflections: 1630 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0451 [ Help ]
wR(obs): 0.0488 [ Help ]
R(all): 0.0723 [ Help ]
wR(all): 0.0503 [ Help ]
S(all): 10.63 [ Help ]
S(obs): 10.82 [ Help ]
Nb. of reflections: 1781 [ Help ]
Nb. of parameters: 84 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0046 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 5.72 e_Å-3 [ Help ]
Δρ(min): -9.91 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1617(92) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.0488(2) | 0.05493(10) | 0.1223(4) | Uani | 0.0080(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.0735(2) | 0.55782(10) | 0.1212(4) | Uani | 0.0080(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.0837(2) | 0.30400(9) | 0.1252(4) | Uani | 0.0078(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.0902(2) | 0.79909(9) | 0.1260(4) | Uani | 0.0078(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2811(8) | 0.3271(4) | 0.1315(18) | Uani | 0.0103(14) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2947(9) | 0.8306(4) | 0.1097(19) | Uani | 0.0103(14) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3835(9) | 0.4867(5) | 0.1362(19) | Uani | 0.0092(14) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3862(9) | 0.9888(5) | 0.1144(19) | Uani | 0.0092(14) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4645(9) | 0.1112(4) | 0.1215(19) | Uani | 0.0091(14) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4901(9) | 0.6052(4) | 0.1245(19) | Uani | 0.0091(14) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0878(10) | 0.4646(4) | 0.134(2) | Uani | 0.0112(14) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0864(10) | 0.9633(4) | 0.1135(19) | Uani | 0.0112(14) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24351(6) | 0.17211(2) | 0.13013(10) | Uani | 0.00800(13) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0086(5) | 0.0091(5) | 0.0063(6) | 0.0000(4) | -0.0002(6) | 0.0008(6) |
| V12 | V | 0.0086(5) | 0.0091(5) | 0.0063(6) | 0.0000(4) | -0.0002(6) | 0.0008(6) |
| V21 | V | 0.0077(5) | 0.0082(5) | 0.0075(6) | -0.0004(4) | 0.0001(6) | 0.0006(6) |
| V22 | V | 0.0077(5) | 0.0082(5) | 0.0075(6) | -0.0004(4) | 0.0001(6) | 0.0006(6) |
| O11 | O | 0.005(2) | 0.015(3) | 0.011(3) | 0.0003(19) | 0.003(3) | -0.002(3) |
| O12 | O | 0.005(2) | 0.015(3) | 0.011(3) | 0.0003(19) | 0.003(3) | -0.002(3) |
| O21 | O | 0.007(2) | 0.014(2) | 0.007(3) | 0.0023(19) | -0.001(3) | 0.003(3) |
| O22 | O | 0.007(2) | 0.014(2) | 0.007(3) | 0.0023(19) | -0.001(3) | 0.003(3) |
| O31 | O | 0.010(2) | 0.011(3) | 0.007(3) | -0.0010(19) | -0.003(3) | 0.000(3) |
| O32 | O | 0.010(2) | 0.011(3) | 0.007(3) | -0.0010(19) | -0.003(3) | 0.000(3) |
| O41 | O | 0.014(2) | 0.011(2) | 0.009(3) | 0.003(2) | 0.002(3) | 0.000(3) |
| O42 | O | 0.014(2) | 0.011(2) | 0.009(3) | 0.003(2) | 0.002(3) | 0.000(3) |
| Yb1 | Yb | 0.0079(2) | 0.0087(2) | 0.0074(2) | 0.00033(19) | -0.0001(2) | 0.00033(14) |
150_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.04940(10) Å [ Help ]
b: 10.6143(4) Å [ Help ]
c: 2.89330(10) Å [ Help ]
α: 90.1271(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.910(15) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 150 K [ Help ]
Cell remarks: LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF. [ Help ]
μ: 31.458 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0712 [ Help ]
Maximum transmission factor: 0.1718 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8390(17). Twin Volume fraction II = 0.1610(17). [ Help ]
Total nb. of reflections: 1781 [ Help ]
Nb. of observed reflections: 1630 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0451 [ Help ]
wR(obs): 0.0488 [ Help ]
R(all): 0.0723 [ Help ]
wR(all): 0.0503 [ Help ]
S(all): 10.63 [ Help ]
S(obs): 10.82 [ Help ]
Nb. of reflections: 1781 [ Help ]
Nb. of parameters: 84 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0046 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 5.72 e_Å-3 [ Help ]
Δρ(min): -9.91 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1617(92) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.06114(14) | 0.11275(13) | 0.2436(6) | Uani | 0.0080(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08697(13) | 0.60309(12) | 0.2512(7) | Uani | 0.0078(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2879(6) | 0.6577(6) | 0.241(3) | Uani | 0.0103(14) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3848(6) | 0.9755(5) | 0.251(3) | Uani | 0.0092(14) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4773(6) | 0.2164(5) | 0.246(3) | Uani | 0.0091(14) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0871(6) | 0.9278(5) | 0.248(3) | Uani | 0.0112(14) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24351(6) | 0.34421(4) | 0.30224(10) | Uani | 0.00800(14) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0086(5) | 0.0091(5) | 0.0063(6) | 0.0000(4) | -0.0002(6) | 0.0008(6) |
| V2 | V | 0.0077(5) | 0.0082(5) | 0.0075(6) | -0.0004(4) | 0.0001(6) | 0.0006(6) |
| O1 | O | 0.005(2) | 0.015(3) | 0.011(3) | 0.0003(19) | 0.003(3) | -0.002(3) |
| O2 | O | 0.007(2) | 0.014(2) | 0.007(3) | 0.0023(19) | -0.001(3) | 0.003(3) |
| O3 | O | 0.010(2) | 0.011(3) | 0.007(3) | -0.0010(19) | -0.003(3) | 0.000(3) |
| O4 | O | 0.014(2) | 0.011(2) | 0.009(3) | 0.003(2) | 0.002(3) | 0.000(3) |
| Yb1 | Yb | 0.0079(2) | 0.0087(2) | 0.0076(2) | 0.00033(19) | 0.0000(2) | 0.00261(15) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0283(3) | 0 |
| V1y1 | -0.0066(3) | 0 |
| V1z1 | 0.0025(13) | 0 |
| V2x1 | 0.00364(17) | 0 |
| V2y1 | -0.00548(15) | 0 |
| V2z1 | 0.0009(6) | 0 |
| O1x1 | 0.0072(7) | 0 |
| O1y1 | 0.0036(6) | 0 |
| O1z1 | -0.023(2) | 0 |
| O2x1 | 0.0018(9) | 0 |
| O2y1 | 0.0027(10) | 0 |
| O2z1 | -0.029(3) | 0 |
| O3x1 | -0.108(6) | 0 |
| O3y1 | 0.051(6) | 0 |
| O3z1 | -0.03(2) | 0 |
| O4x1 | -0.0008(9) | 0 |
| O4y1 | -0.0015(8) | 0 |
| O4z1 | -0.024(3) | 0 |
125_superstructure
Chemical data
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.05090(10) Å [ Help ]
b: 21.2166(3) Å [ Help ]
c: 5.78700(10) Å [ Help ]
α: 90.1890(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1111.27(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 125 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.468 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0607 [ Help ]
Maximum transmission factor: 0.1468 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8483(16). Twin Volume fraction II = 0.1517(16). [ Help ]
Total nb. of reflections: 1774 [ Help ]
Nb. of observed reflections: 1593 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0497 [ Help ]
wR(obs): 0.0485 [ Help ]
R(all): 0.0739 [ Help ]
wR(all): 0.0490 [ Help ]
S(all): 9.69 [ Help ]
S(obs): 10.17 [ Help ]
Nb. of reflections: 1774 [ Help ]
Nb. of parameters: 84 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0145 [ Help ]
Δ/σ(mean): 0.0015 [ Help ]
Δρ(max): 4.98 e_Å-3 [ Help ]
Δρ(min): -7.24 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1174(79) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.0490(2) | 0.05490(10) | 0.1222(4) | Uani | 0.0088(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.07339(19) | 0.55780(10) | 0.1215(4) | Uani | 0.0088(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.08339(19) | 0.30414(9) | 0.1252(4) | Uani | 0.0086(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.0899(2) | 0.79917(9) | 0.1261(4) | Uani | 0.0086(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2810(8) | 0.3273(4) | 0.1308(18) | Uani | 0.0120(14) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2955(9) | 0.8306(4) | 0.1113(19) | Uani | 0.0120(14) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3840(9) | 0.4862(4) | 0.1364(18) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3889(9) | 0.9884(4) | 0.1138(18) | Uani | 0.0102(14) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4653(9) | 0.1111(4) | 0.1230(18) | Uani | 0.0097(14) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4912(8) | 0.6052(5) | 0.1251(18) | Uani | 0.0097(14) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0866(9) | 0.4644(4) | 0.1315(19) | Uani | 0.0113(14) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0879(9) | 0.9640(4) | 0.1164(19) | Uani | 0.0113(14) | 8 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24371(6) | 0.17221(2) | 0.13010(10) | Uani | 0.00891(13) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0079(5) | 0.0096(6) | 0.0089(6) | 0.0002(4) | -0.0004(6) | 0.0007(6) |
| V12 | V | 0.0079(5) | 0.0096(6) | 0.0089(6) | 0.0002(4) | -0.0004(6) | 0.0007(6) |
| V21 | V | 0.0081(5) | 0.0097(6) | 0.0080(6) | -0.0004(4) | -0.0004(6) | 0.0001(6) |
| V22 | V | 0.0081(5) | 0.0097(6) | 0.0080(6) | -0.0004(4) | -0.0004(6) | 0.0001(6) |
| O11 | O | 0.008(2) | 0.015(3) | 0.013(3) | -0.002(2) | 0.000(3) | 0.001(3) |
| O12 | O | 0.008(2) | 0.015(3) | 0.013(3) | -0.002(2) | 0.000(3) | 0.001(3) |
| O21 | O | 0.011(2) | 0.010(2) | 0.010(3) | 0.0056(19) | 0.003(3) | 0.004(3) |
| O22 | O | 0.011(2) | 0.010(2) | 0.010(3) | 0.0056(19) | 0.003(3) | 0.004(3) |
| O31 | O | 0.009(2) | 0.014(3) | 0.005(2) | -0.002(2) | -0.001(2) | 0.000(3) |
| O32 | O | 0.009(2) | 0.014(3) | 0.005(2) | -0.002(2) | -0.001(2) | 0.000(3) |
| O41 | O | 0.009(2) | 0.010(2) | 0.015(3) | -0.002(2) | -0.001(3) | 0.002(3) |
| O42 | O | 0.009(2) | 0.010(2) | 0.015(3) | -0.002(2) | -0.001(3) | 0.002(3) |
| Yb1 | Yb | 0.0079(2) | 0.0098(2) | 0.0090(2) | 0.0001(2) | 0.0002(2) | 0.00031(14) |
125_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.05090(10) Å [ Help ]
b: 10.6083(3) Å [ Help ]
c: 2.89350(10) Å [ Help ]
α: 90.1890(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.817(13) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
Cell measurement temperature: 125 K [ Help ]
Cell remarks: Lattice parameter extrapolated from LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF in temperature range from 290 to 10K. [ Help ]
μ: 31.468 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0607 [ Help ]
Maximum transmission factor: 0.1468 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8483(16). Twin Volume fraction II = 0.1517(16). [ Help ]
Total nb. of reflections: 1774 [ Help ]
Nb. of observed reflections: 1593 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0497 [ Help ]
wR(obs): 0.0485 [ Help ]
R(all): 0.0739 [ Help ]
wR(all): 0.0490 [ Help ]
S(all): 9.69 [ Help ]
S(obs): 10.17 [ Help ]
Nb. of reflections: 1774 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0090 [ Help ]
Δ/σ(mean): 0.0008 [ Help ]
Δρ(max): 4.98 e_Å-3 [ Help ]
Δρ(min): -7.24 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1174(79) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.06121(13) | 0.11270(13) | 0.2437(6) | Uani | 0.0088(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08666(12) | 0.60330(12) | 0.2513(7) | Uani | 0.0086(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2883(6) | 0.6579(6) | 0.242(3) | Uani | 0.0120(14) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3864(6) | 0.9746(5) | 0.250(3) | Uani | 0.0102(14) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4783(6) | 0.2162(5) | 0.248(3) | Uani | 0.0097(14) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0873(5) | 0.9283(5) | 0.248(3) | Uani | 0.0113(14) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24371(6) | 0.34442(4) | 0.30230(10) | Uani | 0.00891(14) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0079(5) | 0.0096(6) | 0.0089(6) | 0.0002(4) | -0.0004(6) | 0.0007(6) |
| V2 | V | 0.0081(5) | 0.0097(6) | 0.0080(6) | -0.0004(4) | -0.0004(6) | 0.0001(6) |
| O1 | O | 0.008(2) | 0.015(3) | 0.013(3) | -0.002(2) | 0.000(3) | 0.001(3) |
| O2 | O | 0.011(2) | 0.010(2) | 0.010(3) | 0.0056(19) | 0.003(3) | 0.004(3) |
| O3 | O | 0.009(2) | 0.014(3) | 0.005(2) | -0.002(2) | -0.001(2) | 0.000(3) |
| O4 | O | 0.009(2) | 0.010(2) | 0.015(3) | -0.002(2) | -0.001(3) | 0.002(3) |
| Yb1 | Yb | 0.0079(2) | 0.0098(2) | 0.0092(2) | 0.0001(2) | 0.0002(2) | 0.00288(15) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0279(3) | 0 |
| V1y1 | -0.0067(3) | 0 |
| V1z1 | 0.0018(13) | 0 |
| V2x1 | 0.00365(17) | 0 |
| V2y1 | -0.00554(16) | 0 |
| V2z1 | 0.0010(6) | 0 |
| O1x1 | 0.0076(7) | 0 |
| O1y1 | 0.0035(6) | 0 |
| O1z1 | -0.021(2) | 0 |
| O2x1 | 0.0032(9) | 0 |
| O2y1 | 0.0029(9) | 0 |
| O2z1 | -0.030(3) | 0 |
| O3x1 | -0.116(6) | 0 |
| O3y1 | 0.053(6) | 0 |
| O3z1 | -0.02(2) | 0 |
| O4x1 | 0.0008(8) | 0 |
| O4y1 | -0.0005(8) | 0 |
| O4z1 | -0.018(3) | 0 |
100_superstructure
Chemical data
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): A21/d [ Help ]
Space group name (Hall): A21/d11 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | 1/2+x,3/4-y,1/4-z |
| 3 | -x,1/2-y,-z |
| 4 | 1/2-x,1/4+y,1/4+z |
| 5 | x,1/2+y,1/2+z |
| 6 | 1/2+x,1/4-y,3/4-z |
| 7 | -x,-y,1/2-z |
| 8 | 1/2-x,3/4+y,3/4+z |
a: 9.05280(10) Å [ Help ]
b: 21.2088(3) Å [ Help ]
c: 5.78640(10) Å [ Help ]
α: 90.2258(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1110.97(3) Å3 [ Help ]
Z: 8 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 125 K [ Help ]
Cell remarks: LeBail Fit of powder data measured at a wavelength of 0.3995 Angstroem at beamline ID31 at the ESRF. [ Help ]
μ: 31.477 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0652 [ Help ]
Maximum transmission factor: 0.1815 [ Help ]
Refinement details
Refinement remarks: Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8431(17). Twin Volume fraction II = 0.1569(17). [ Help ]
Total nb. of reflections: 1798 [ Help ]
Nb. of observed reflections: 1584 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0484 [ Help ]
wR(obs): 0.0442 [ Help ]
R(all): 0.0798 [ Help ]
wR(all): 0.0449 [ Help ]
S(all): 8.02 [ Help ]
S(obs): 8.43 [ Help ]
Nb. of reflections: 1798 [ Help ]
Nb. of parameters: 84 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0081 [ Help ]
Δ/σ(mean): 0.0007 [ Help ]
Δρ(max): 6.76 e_Å-3 [ Help ]
Δρ(min): -12.07 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1128(55) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V11 | V | 0.0497(2) | 0.05469(10) | 0.1216(4) | Uani | 0.0062(3) | 8 | 1 | d | . | . | . |
| V12 | V | 0.07362(19) | 0.55769(10) | 0.1212(4) | Uani | 0.0062(3) | 8 | 1 | d | . | . | . |
| V21 | V | 0.08332(19) | 0.30430(9) | 0.1249(4) | Uani | 0.0064(3) | 8 | 1 | d | . | . | . |
| V22 | V | 0.0897(2) | 0.79932(9) | 0.1256(4) | Uani | 0.0064(3) | 8 | 1 | d | . | . | . |
| O11 | O | 0.2806(8) | 0.3274(4) | 0.1313(17) | Uani | 0.0089(14) | 8 | 1 | d | . | . | . |
| O12 | O | 0.2944(9) | 0.8308(4) | 0.1097(18) | Uani | 0.0089(14) | 8 | 1 | d | . | . | . |
| O21 | O | 0.3835(9) | 0.4864(4) | 0.1396(18) | Uani | 0.0079(14) | 8 | 1 | d | . | . | . |
| O22 | O | 0.3861(9) | 0.9882(4) | 0.1143(18) | Uani | 0.0079(14) | 8 | 1 | d | . | . | . |
| O31 | O | 0.4653(9) | 0.1123(4) | 0.1233(19) | Uani | 0.0076(14) | 8 | 1 | d | . | . | . |
| O32 | O | 0.4909(8) | 0.6050(4) | 0.1270(19) | Uani | 0.0076(14) | 8 | 1 | d | . | . | . |
| O41 | O | 0.0873(9) | 0.4647(4) | 0.1296(19) | Uani | 0.0080(14) | 8 | 1 | d | . | . | . |
| O42 | O | 0.0879(9) | 0.9634(4) | 0.1065(18) | Uani | 0.0080(14) | 8 | 1 | d | . | . | . |
| Yb11 | Yb | 0.24375(6) | 0.17227(2) | 0.12994(10) | Uani | 0.00632(12) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V11 | V | 0.0056(5) | 0.0083(5) | 0.0048(6) | 0.0004(4) | -0.0003(6) | -0.0013(6) |
| V12 | V | 0.0056(5) | 0.0083(5) | 0.0048(6) | 0.0004(4) | -0.0003(6) | -0.0013(6) |
| V21 | V | 0.0046(5) | 0.0078(6) | 0.0067(6) | -0.0005(4) | 0.0000(6) | -0.0006(6) |
| V22 | V | 0.0046(5) | 0.0078(6) | 0.0067(6) | -0.0005(4) | 0.0000(6) | -0.0006(6) |
| O11 | O | 0.007(2) | 0.015(3) | 0.004(2) | -0.003(2) | -0.002(3) | 0.001(3) |
| O12 | O | 0.007(2) | 0.015(3) | 0.004(2) | -0.003(2) | -0.002(3) | 0.001(3) |
| O21 | O | 0.011(2) | 0.007(2) | 0.005(3) | 0.0029(19) | 0.001(3) | -0.003(3) |
| O22 | O | 0.011(2) | 0.007(2) | 0.005(3) | 0.0029(19) | 0.001(3) | -0.003(3) |
| O31 | O | 0.006(2) | 0.007(3) | 0.010(3) | -0.0047(19) | -0.002(3) | -0.003(3) |
| O32 | O | 0.006(2) | 0.007(3) | 0.010(3) | -0.0047(19) | -0.002(3) | -0.003(3) |
| O41 | O | 0.009(2) | 0.009(2) | 0.007(3) | 0.000(2) | 0.001(3) | -0.003(3) |
| O42 | O | 0.009(2) | 0.009(2) | 0.007(3) | 0.000(2) | 0.001(3) | -0.003(3) |
| Yb11 | Yb | 0.0052(2) | 0.0080(2) | 0.0058(2) | 0.0004(2) | -0.0001(3) | -0.00099(14) |
100_composite
Chemical data
Common Name: Ytterbiumvanadate [ Help ]
Formula moiety: Yb V4 O8 [ Help ]
Structural Formula Sum: O8 V4 Yb1 [ Help ]
Formula weight: 504.8 Da [ Help ]
Compound Source: YbVO3 + V2O3 + V2O4 [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21/n(0βγ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2+x1,1/2-x2,1/2-x3,-x4 |
| 3 | -x1,-x2,-x3,1/2-x4 |
| 4 | 1/2-x1,1/2+x2,1/2+x3,1/2+x4 |
a: 9.05280(10) Å [ Help ]
b: 10.6044(3) Å [ Help ]
c: 2.89320(10) Å [ Help ]
α: 90.2258(13) ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 277.744(13) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
Z: 1 [ Help ]
θ(min) for cell determination: 1 ° [ Help ]
θ(max) for cell determination: 10 ° [ Help ]
Cell measurement temperature: 100 K [ Help ]
Cell remarks: LeBail fit of powder data measured at a wavelength of 0.3995 Angstreom at beamline ID31 at the ESRF. [ Help ]
μ: 31.477 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-red (Stoe & CIE) [ Help ]
Minimum transmission factor: 0.0652 [ Help ]
Maximum transmission factor: 0.1815 [ Help ]
Refinement details
Refinement remarks: Commensurate Composite Crystal. Refinement in four dimensional space. Twin Model: Twin Matrix 1 0 0; 0 -1 0; 0 0 1; Twin Volume fraction I = 0.8431(17). Twin Volume fraction II = 0.1569(17). [ Help ]
Total nb. of reflections: 1798 [ Help ]
Nb. of observed reflections: 1584 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0484 [ Help ]
wR(obs): 0.0442 [ Help ]
R(all): 0.0798 [ Help ]
wR(all): 0.0449 [ Help ]
S(all): 8.02 [ Help ]
S(obs): 8.43 [ Help ]
Nb. of reflections: 1798 [ Help ]
Nb. of parameters: 84 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.000004F2) [ Help ]
Δ/σ(max): 0.0088 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 6.76 e_Å-3 [ Help ]
Δρ(min): -12.07 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1128(55) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.06168(13) | 0.11238(13) | 0.2428(6) | Uani | 0.0062(3) | 4 | 1 | d | . | . | . |
| V2 | V | 0.08653(13) | 0.60363(12) | 0.2505(7) | Uani | 0.0064(3) | 4 | 1 | d | . | . | . |
| O1 | O | 0.2875(5) | 0.6582(6) | 0.241(3) | Uani | 0.0089(14) | 4 | 1 | d | . | . | . |
| O2 | O | 0.3848(6) | 0.9745(5) | 0.254(3) | Uani | 0.0079(14) | 4 | 1 | d | . | . | . |
| O3 | O | 0.4781(6) | 0.2173(5) | 0.250(3) | Uani | 0.0076(14) | 4 | 1 | d | . | . | . |
| O4 | O | 0.0876(6) | 0.9282(5) | 0.236(3) | Uani | 0.0080(14) | 4 | 1 | d | . | . | . |
| Yb1 | Yb | 0.24375(6) | 0.34454(4) | 0.30221(10) | Uani | 0.00632(13) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0056(5) | 0.0083(5) | 0.0048(6) | 0.0004(4) | -0.0003(6) | -0.0013(6) |
| V2 | V | 0.0046(5) | 0.0078(6) | 0.0067(6) | -0.0005(4) | 0.0000(6) | -0.0006(6) |
| O1 | O | 0.007(2) | 0.015(3) | 0.004(2) | -0.003(2) | -0.002(3) | 0.001(3) |
| O2 | O | 0.011(2) | 0.007(2) | 0.005(3) | 0.0029(19) | 0.001(3) | -0.003(3) |
| O3 | O | 0.006(2) | 0.007(3) | 0.010(3) | -0.0047(19) | -0.002(3) | -0.003(3) |
| O4 | O | 0.009(2) | 0.009(2) | 0.007(3) | 0.000(2) | 0.001(3) | -0.003(3) |
| Yb1 | Yb | 0.0052(2) | 0.0080(2) | 0.0054(2) | 0.0004(2) | 0.0000(3) | 0.00115(15) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.00000 | 0.50000 | 0.50000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.0272(3) | 0 |
| V1y1 | -0.0068(3) | 0 |
| V1z1 | 0.0010(13) | 0 |
| V2x1 | 0.00358(17) | 0 |
| V2y1 | -0.00555(16) | 0 |
| V2z1 | 0.0009(6) | 0 |
| O1x1 | 0.0073(7) | 0 |
| O1y1 | 0.0036(6) | 0 |
| O1z1 | -0.023(2) | 0 |
| O2x1 | 0.0017(9) | 0 |
| O2y1 | 0.0024(9) | 0 |
| O2z1 | -0.034(3) | 0 |
| O3x1 | -0.125(6) | 0 |
| O3y1 | 0.071(6) | 0 |
| O3z1 | -0.04(2) | 0 |
| O4x1 | 0.0004(8) | 0 |
| O4y1 | -0.0015(8) | 0 |
| O4z1 | -0.027(3) | 0 |