Modulated crystal structure of Pr2SbO2
Authors:Magdysyuk, Oxana V.; Nuss, Jurgen; Jansen, Martin
Journal:Acta Crystallographica, Section B 69 547-555 (2013)
DOI:https://doi.org/10.1107/S2052519213029436
B-IncStrDB ID: 8292Ebau5x Entry date: 2021-10-26 Last revision: 2022-02-12
40K
Chemical data
Formula moiety: Pr2 Sb1 O2 [ Help ]
Structural Formula: Pr2 Sb1 O2 [ Help ]
Formula (IUPAC): Pr2 Sb1 O2 [ Help ]
Structural Formula Sum: O2 Pr2 Sb1 [ Help ]
Formula weight: 435.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Immm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,x3,-x4 |
| 3 | -x1,x2,-x3,x4 |
| 4 | x1,-x2,-x3,-x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1,x2,-x3,x4 |
| 7 | x1,-x2,x3,-x4 |
| 8 | -x1,x2,x3,x4 |
| 9 | x1+1/2,x2+1/2,x3+1/2,x4 |
| 10 | -x1+1/2,-x2+1/2,x3+1/2,-x4 |
| 11 | -x1+1/2,x2+1/2,-x3+1/2,x4 |
| 12 | x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 13 | -x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 14 | x1+1/2,x2+1/2,-x3+1/2,x4 |
| 15 | x1+1/2,-x2+1/2,x3+1/2,-x4 |
| 16 | -x1+1/2,x2+1/2,x3+1/2,x4 |
a: 13.579 Å [ Help ]
b: 3.9818 Å [ Help ]
c: 4.0041 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 216.4971 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.750000 | 0.000000 |
Z: 2 [ Help ]
Cell measurement temperature: 40.0(2) K [ Help ]
μ: 28.16 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 2999 [ Help ]
Nb. of observed reflections: 2561 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0598 [ Help ]
wR(obs): 0.1174 [ Help ]
R(all): 0.0720 [ Help ]
wR(all): 0.1290 [ Help ]
S(all): 2.31 [ Help ]
S(obs): 2.27 [ Help ]
Nb. of reflections: 2999 [ Help ]
Nb. of parameters: 96 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 0 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0015 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Extinction method: none [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.16224(5) | 0.5 | 0 | Uani | 0.00470(16) | 4 | 1 | d | . | . | . |
| Sb1 | Sb | 0.5 | 0.5 | 0.0326(13) | Uani | 0.0532(12) | 4 | 0.5 | d | . | . | . |
| O1 | O | 0.2510(3) | 0 | 0 | Uani | 0.0066(10) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.00645(16) | 0.0040(3) | 0.0037(3) | 0 | 0 | 0 |
| Sb1 | Sb | 0.0098(10) | 0.0701(14) | 0.080(3) | 0 | 0 | 0 |
| O1 | O | 0.0114(14) | 0.007(2) | 0.0019(19) | 0 | 0 | 0 |
Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]
| Atom site label | Atom symbol | C111 | C112 | C113 | C122 | C123 | C133 | C222 | C223 | C233 | C333 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.000021(16) | 0 | 0 | -0.00002(14) | 0 | -0.00012(10) | 0 | 0 | 0 | 0 |
| Sb1 | Sb | 0 | 0 | -0.0001(4) | 0 | 0 | 0 | 0 | -0.218(18) | 0 | -0.13(4) |
Anharmonic ADPs (D coefficients): (Show/hide table) [ Help ]
| Atom site label | Atom symbol | D1111 | D1112 | D1113 | D1122 | D1123 | D1133 | D1222 | D1223 | D1233 | D1333 | D2222 | D2223 | D2233 | D2333 | D3333 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sb1 | Sb | 0.00019(4) | 0 | 0 | 0.0051(6) | 0 | 0.0040(7) | 0 | 0 | 0 | 0 | 0.85(5) | 0 | 0.75(4) | 0 | 1.13(12) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Pr1x1 | Pr1 | x | 1 |
| Pr1y1 | Pr1 | y | 1 |
| Pr1z1 | Pr1 | z | 1 |
| Pr1x2 | Pr1 | x | 2 |
| Pr1y2 | Pr1 | y | 2 |
| Pr1z2 | Pr1 | z | 2 |
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Pr1x1 | -0.00946(7) | 0 |
| Pr1y1 | 0 | -0.00882(16) |
| Pr1z1 | 0 | 0 |
| Pr1x2 | 0.00079(5) | 0 |
| Pr1y2 | 0 | -0.0017(3) |
| Pr1z2 | 0 | 0 |
| Sb1x1 | 0 | 0 |
| Sb1y1 | 0 | 0.0261 |
| Sb1z1 | -0.0327 | 0 |
| O1x1 | 0.0096(3) | 0 |
| O1y1 | 0 | -0.0051(10) |
| O1z1 | 0 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Sb1 | 0.0002 | -0.158 | 0.0028 | 0.5 | 0.9999 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Pr1U111 | Pr1 | U11 | 1 |
| Pr1U221 | Pr1 | U22 | 1 |
| Pr1U331 | Pr1 | U33 | 1 |
| Pr1U121 | Pr1 | U12 | 1 |
| Pr1U131 | Pr1 | U13 | 1 |
| Pr1U231 | Pr1 | U23 | 1 |
| Pr1U112 | Pr1 | U11 | 2 |
| Pr1U222 | Pr1 | U22 | 2 |
| Pr1U332 | Pr1 | U33 | 2 |
| Pr1U122 | Pr1 | U12 | 2 |
| Pr1U132 | Pr1 | U13 | 2 |
| Pr1U232 | Pr1 | U23 | 2 |
| Sb1U111 | Sb1 | U11 | 1 |
| Sb1U221 | Sb1 | U22 | 1 |
| Sb1U331 | Sb1 | U33 | 1 |
| Sb1U121 | Sb1 | U12 | 1 |
| Sb1U131 | Sb1 | U13 | 1 |
| Sb1U231 | Sb1 | U23 | 1 |
| Sb1U112 | Sb1 | U11 | 2 |
| Sb1U222 | Sb1 | U22 | 2 |
| Sb1U332 | Sb1 | U33 | 2 |
| Sb1U122 | Sb1 | U12 | 2 |
| Sb1U132 | Sb1 | U13 | 2 |
| Sb1U232 | Sb1 | U23 | 2 |
| O1U111 | O1 | U11 | 1 |
| O1U221 | O1 | U22 | 1 |
| O1U331 | O1 | U33 | 1 |
| O1U121 | O1 | U12 | 1 |
| O1U131 | O1 | U13 | 1 |
| O1U231 | O1 | U23 | 1 |
| O1U112 | O1 | U11 | 2 |
| O1U222 | O1 | U22 | 2 |
| O1U332 | O1 | U33 | 2 |
| O1U122 | O1 | U12 | 2 |
| O1U132 | O1 | U13 | 2 |
| O1U232 | O1 | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Pr1U111 | -0.00134(12) | 0 |
| Pr1U221 | 0.00056(13) | 0 |
| Pr1U331 | 0.00029(9) | 0 |
| Pr1U121 | 0 | 0.00077(18) |
| Pr1U131 | 0 | 0 |
| Pr1U231 | 0 | 0 |
| Pr1U112 | -0.00242(16) | 0 |
| Pr1U222 | -0.0010(6) | 0 |
| Pr1U332 | -0.00028(18) | 0 |
| Pr1U122 | 0 | -0.0008(2) |
| Pr1U132 | 0 | 0 |
| Pr1U232 | 0 | 0 |
| Sb1U111 | -0.0017(7) | 0 |
| Sb1U221 | 0.0159(9) | 0 |
| Sb1U331 | -0.007(2) | 0 |
| Sb1U121 | 0 | 0 |
| Sb1U131 | 0 | 0 |
| Sb1U231 | 0 | -0.078(2) |
| Sb1U112 | -0.0050(9) | 0 |
| Sb1U222 | -0.0475(15) | 0 |
| Sb1U332 | -0.039(2) | 0 |
| Sb1U122 | 0 | 0 |
| Sb1U132 | 0 | 0 |
| Sb1U232 | 0 | -0.0018(17) |
| O1U111 | -0.0052(17) | 0 |
| O1U221 | 0.0012(11) | 0 |
| O1U331 | 0.0004(12) | 0 |
| O1U121 | 0 | -0.0024(12) |
| O1U131 | 0 | 0 |
| O1U231 | 0 | 0 |
| O1U112 | -0.0031(17) | 0 |
| O1U222 | -0.0030(14) | 0 |
| O1U332 | 0.0010(15) | 0 |
| O1U122 | 0 | 0.0051(12) |
| O1U132 | 0 | 0 |
| O1U232 | 0 | 0 |
Modulated anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]
| Atom site label | Tensor element | Wave vector code | Cos coeff. | Sin coeff. |
|---|---|---|---|---|
| Pr1 | C111 | 1 | -0.00011(2) | 0 |
| Pr1 | C112 | 1 | 0 | 0.00001(6) |
| Pr1 | C113 | 1 | 0 | 0 |
| Pr1 | C122 | 1 | 0.0002(3) | 0 |
| Pr1 | C123 | 1 | 0 | 0 |
| Pr1 | C133 | 1 | 0.0006(2) | 0 |
| Pr1 | C222 | 1 | 0 | 0.0057(13) |
| Pr1 | C223 | 1 | 0 | 0 |
| Pr1 | C233 | 1 | 0 | 0.0009(4) |
| Pr1 | C333 | 1 | 0 | 0 |
| Pr1 | C111 | 2 | -0.00008(2) | 0 |
| Pr1 | C112 | 2 | 0 | 0.00005(6) |
| Pr1 | C113 | 2 | 0 | 0 |
| Pr1 | C122 | 2 | -0.0005(3) | 0 |
| Pr1 | C123 | 2 | 0 | 0 |
| Pr1 | C133 | 2 | -0.00001(14) | 0 |
| Pr1 | C222 | 2 | 0 | -0.002(2) |
| Pr1 | C223 | 2 | 0 | 0 |
| Pr1 | C233 | 2 | 0 | 0.0000(7) |
| Pr1 | C333 | 2 | 0 | 0 |
| Sb1 | C111 | 1 | 0 | 0 |
| Sb1 | C112 | 1 | 0 | 0.0011(4) |
| Sb1 | C113 | 1 | -0.0014(4) | 0 |
| Sb1 | C122 | 1 | 0 | 0 |
| Sb1 | C123 | 1 | 0 | 0 |
| Sb1 | C133 | 1 | 0 | 0 |
| Sb1 | C222 | 1 | 0 | 0.69(3) |
| Sb1 | C223 | 1 | -0.164(16) | 0 |
| Sb1 | C233 | 1 | 0 | 0.27(3) |
| Sb1 | C333 | 1 | 0.02(2) | 0 |
| Sb1 | C111 | 2 | 0 | 0 |
| Sb1 | C112 | 2 | 0 | 0.0014(3) |
| Sb1 | C113 | 2 | -0.0014(6) | 0 |
| Sb1 | C122 | 2 | 0 | 0 |
| Sb1 | C123 | 2 | 0 | 0 |
| Sb1 | C133 | 2 | 0 | 0 |
| Sb1 | C222 | 2 | 0 | 0.630(19) |
| Sb1 | C223 | 2 | 0.22(2) | 0 |
| Sb1 | C233 | 2 | 0 | 0.089(17) |
| Sb1 | C333 | 2 | 0.16(4) | 0 |
Modulated anharmonic ADPs (D coefficients): (Show/hide table) [ Help ]
| Atom site label | Tensor element | Wave vector code | Cos coeff. | Sin coeff. |
|---|---|---|---|---|
| Sb1 | D1111 | 1 | -0.00006(3) | 0 |
| Sb1 | D1112 | 1 | 0 | 0 |
| Sb1 | D1113 | 1 | 0 | 0 |
| Sb1 | D1122 | 1 | 0.0006(3) | 0 |
| Sb1 | D1123 | 1 | 0 | -0.0066(8) |
| Sb1 | D1133 | 1 | -0.0005(5) | 0 |
| Sb1 | D1222 | 1 | 0 | 0 |
| Sb1 | D1223 | 1 | 0 | 0 |
| Sb1 | D1233 | 1 | 0 | 0 |
| Sb1 | D1333 | 1 | 0 | 0 |
| Sb1 | D2222 | 1 | 0.105(19) | 0 |
| Sb1 | D2223 | 1 | 0 | -1.02(6) |
| Sb1 | D2233 | 1 | 0.18(3) | 0 |
| Sb1 | D2333 | 1 | 0 | -1.22(9) |
| Sb1 | D3333 | 1 | 0.03(7) | 0 |
| Sb1 | D1111 | 2 | -0.00020(5) | 0 |
| Sb1 | D1112 | 2 | 0 | 0 |
| Sb1 | D1113 | 2 | 0 | 0 |
| Sb1 | D1122 | 2 | -0.0043(7) | 0 |
| Sb1 | D1123 | 2 | 0 | -0.0003(5) |
| Sb1 | D1133 | 2 | -0.0037(6) | 0 |
| Sb1 | D1222 | 2 | 0 | 0 |
| Sb1 | D1223 | 2 | 0 | 0 |
| Sb1 | D1233 | 2 | 0 | 0 |
| Sb1 | D1333 | 2 | 0 | 0 |
| Sb1 | D2222 | 2 | -0.75(7) | 0 |
| Sb1 | D2223 | 2 | 0 | -0.23(3) |
| Sb1 | D2233 | 2 | -0.43(3) | 0 |
| Sb1 | D2333 | 2 | 0 | -0.12(5) |
| Sb1 | D3333 | 2 | -0.93(9) | 0 |
Pr2SbO2_40K_supercell
Chemical data
Full Name: Pr2 Sb1 O2 [ Help ]
Common Name: Pr2 Sb1 O2 [ Help ]
Structural Formula Sum: O2 Pr2 Sb1 [ Help ]
Formula weight: 435.55 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P m n m [ Help ]
Space group name (Hall): -P 2c 2a [ Help ]
Space group nb.: 59 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x+1/2, y, -z+1/2 |
| 3 | x+1/2, -y, -z |
| 4 | -x, -y, z+1/2 |
| 5 | -x, -y, -z |
| 6 | x-1/2, -y, z-1/2 |
| 7 | -x-1/2, y, z |
| 8 | x, y, -z-1/2 |
a: 13.5790(15) Å [ Help ]
b: 15.9272(18) Å [ Help ]
c: 4.0041(18) Å [ Help ]
α: 90.00 ° [ Help ]
β: 90.00 ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 866.0(4) Å3 [ Help ]
Z: 8 [ Help ]
Cell measurement temperature: 40.0(2) K [ Help ]
μ: 28.16 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Minimum transmission factor: 0.201 [ Help ]
Maximum transmission factor: 0.430 [ Help ]
Absorption correction remarks: semi empirical absorption correction with SADABS, G.M. Sheldrick, SADABS, Version 2008/1, University of G\öttingen. Germany. [ Help ]
Refinement details
Total nb. of reflections: 6179 [ Help ]
Nb. of observed reflections: 3766 [ Help ]
Intense reflections threshold: >2sigma(I) [ Help ]
Refinement remarks: Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.1684P)2+3.5110P] where P=(Fo2+2Fc2)/3 [ Help ]
Extinction method: SHELXL [ Help ]
Extinction coefficient: 0.0016(3) [ Help ]
Extinction expression: Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 [ Help ]
Nb. of reflections: 5994 [ Help ]
Nb. of parameters: 76 [ Help ]
Number of restraints: 0 [ Help ]
R(all): 0.1008 [ Help ]
R(obs): 0.0644 [ Help ]
wR(all): 0.3022 [ Help ]
wR(obs): 0.2628 [ Help ]
S(all): 1.132 [ Help ]
Restrained S(all): 1.132 [ Help ]
Δ/σ(max): 0.0090 [ Help ]
Δ/σ(mean): 0.0015 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | Uiso/equiv | ADP type | Occupancy | Symmetry multiplicity | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occ constraints or restraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.57908(3) | 0.31215(2) | 0.7500 | 0.00758(9) | Uani | 1 | 2 | d | S | . | . | . |
| Pr2 | Pr | 0.58454(2) | 0.06427(2) | 0.7500 | 0.00928(9) | Uani | 1 | 2 | d | S | . | . | . |
| Pr3 | Pr | 0.40472(3) | 0.18642(2) | 0.2500 | 0.00760(9) | Uani | 1 | 2 | d | S | . | . | . |
| Pr4 | Pr | 0.40824(2) | 0.43980(2) | 0.2500 | 0.00752(9) | Uani | 1 | 2 | d | S | . | . | . |
| Sb1A | Sb | 0.7500 | 0.21779(5) | 0.2500 | 0.0116(2) | Uani | 0.716(2) | 4 | d | S | P | . | . |
| Sb1B | Sb | 0.7500 | 0.1552(2) | 0.2500 | 0.0116(2) | Uani | 0.285(2) | 4 | d | S | P | . | . |
| Sb2A | Sb | 0.7500 | 0.40685(7) | 0.2500 | 0.0099(2) | Uani | 0.700(4) | 4 | d | S | P | . | . |
| Sb2B | Sb | 0.7500 | 0.4239(2) | 0.329(1) | 0.0099(2) | Uani | 0.150(2) | 2 | d | S | P | . | . |
| Sb3A | Sb | 0.7500 | 0.9684(2) | 0.2500 | 0.0127(2) | Uani | 0.263(4) | 4 | d | S | P | . | . |
| Sb3B | Sb | 0.7500 | 0.94904(8) | 0.3112(3) | 0.0127(2) | Uani | 0.369(2) | 2 | d | S | P | . | . |
| Sb4 | Sb | 0.2500 | 0.31981(6) | 0.6850(3) | 0.0219(2) | Uani | 0.50 | 2 | d | S | P | . | . |
| O1 | O | 0.4923(4) | 0.3124(2) | 0.2500 | 0.0108(7) | Uani | 1 | 2 | d | S | . | . | . |
| O2 | O | 0.4920(4) | 0.1868(2) | 0.7500 | 0.0094(6) | Uani | 1 | 2 | d | S | . | . | . |
| O3 | O | 0.4950(3) | 0.4389(2) | 0.7500 | 0.0088(6) | Uani | 1 | 2 | d | S | . | . | . |
| O4 | O | 0.4982(4) | 0.0636(2) | 0.2500 | 0.0124(7) | Uani | 1 | 2 | d | S | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Pr1 | 0.00962(13) | 0.00646(14) | 0.00666(14) | 0.000 | 0.000 | -0.00026(5) |
| Pr2 | 0.01268(13) | 0.00803(14) | 0.00714(15) | 0.000 | 0.000 | 0.00187(7) |
| Pr3 | 0.00781(12) | 0.00782(14) | 0.00717(14) | 0.000 | 0.000 | -0.00039(5) |
| Pr4 | 0.00960(12) | 0.00601(13) | 0.00696(14) | 0.000 | 0.000 | -0.00069(6) |
| Sb1A | 0.0060(2) | 0.0100(2) | 0.0188(3) | 0.000 | 0.000 | 0.000 |
| Sb1B | 0.0060(2) | 0.0100(2) | 0.0188(3) | 0.000 | 0.000 | 0.000 |
| Sb2A | 0.00524(18) | 0.0096(3) | 0.0150(4) | 0.000 | 0.000 | 0.000 |
| Sb2B | 0.00524(18) | 0.0096(3) | 0.0150(4) | 0.000 | 0.000 | 0.000 |
| Sb3A | 0.0054(2) | 0.0039(3) | 0.0289(7) | 0.000 | 0.000 | 0.000 |
| Sb3B | 0.0054(2) | 0.0039(3) | 0.0289(7) | 0.000 | 0.000 | 0.000 |
| Sb4 | 0.0069(3) | 0.0291(4) | 0.0296(6) | -0.0010(3) | 0.000 | 0.000 |
| O1 | 0.0163(18) | 0.0103(17) | 0.0060(15) | 0.000 | 0.000 | 0.0006(9) |
| O2 | 0.0102(14) | 0.0097(16) | 0.0081(15) | 0.000 | 0.000 | -0.0007(8) |
| O3 | 0.0117(13) | 0.0100(15) | 0.0046(14) | 0.000 | 0.000 | 0.0001(9) |
| O4 | 0.0176(17) | 0.0115(17) | 0.0082(17) | 0.000 | 0.000 | 0.0010(12) |