Germanium Selenophosphates: The Incommensurately Modulated 1/∞[Ge4-xPxSe124-] and the Molecular [Ge2P2Se14]6-
Authors:Morris, Collin D.; Malliakas, Christos D.; Kanatzidis, Mercouri G.
Journal:Inorganic Chemistry 50 10241-10248 (2011)
DOI:https://dx.doi.org/10.1021/ic201249w
B-IncStrDB ID: daqX9QCnmFE Entry date: 2021-12-22 Last revision: 2021-12-22
K4Ge2_54P1_46Se12
Chemical data
Formula moiety: Ge2.54 P1.46 Se8, 4(Se), 4(K) [ Help ]
Structural Formula Sum: Ge2.54 K4 P1.46 Se12 [ Help ]
Formula weight: 1311.04 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P21/c [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y+1/2,-z+1/2 |
| 3 | -x,-y,-z |
| 4 | x,-y-1/2,z-1/2 |
a: 6.7388(7) Å [ Help ]
b: 13.4894(12) Å [ Help ]
c: 6.3904(6) Å [ Help ]
α: 90.00 ° [ Help ]
β: 91.025(8) ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 580.81(10) Å3 [ Help ]
Z: 1 [ Help ]
Cell measurement temperature: 100(2) K [ Help ]
Cell determination reflection Nb.: 9993 [ Help ]
θ(min) for cell determination: 3.02 ° [ Help ]
θ(max) for cell determination: 29.62 ° [ Help ]
μ: 22.228 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Minimum transmission factor: 0.0866 [ Help ]
Maximum transmission factor: 0.4360 [ Help ]
Refinement details
Total nb. of reflections: 1555 [ Help ]
Nb. of observed reflections: 1443 [ 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)+(0.0176P)2+3.9986P] where P=(Fo2+2Fc2)/3 [ Help ]
Extinction method: none [ Help ]
Nb. of reflections: 1555 [ Help ]
Nb. of parameters: 57 [ Help ]
Number of restraints: 0 [ Help ]
R(all): 0.0439 [ Help ]
R(obs): 0.0395 [ Help ]
wR(all): 0.0760 [ Help ]
wR(obs): 0.0747 [ Help ]
S(all): 1.240 [ Help ]
Restrained S(all): 1.240 [ Help ]
Δ/σ(max): 0.000 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 0.827 e_Å-3 [ Help ]
Δρ(min): -1.407 e_Å-3 [ Help ]
Δρ(rms): 0.199 e_Å-3 [ 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 | Occ constraints or restraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Se1 | Se | 0.06970(8) | 0.30337(4) | 0.30496(7) | 0.02579(11) | Uani | 1 | 1 | d | . | . | . |
| Se2 | Se | 0.24244(6) | 0.03214(3) | 0.22789(6) | 0.01652(9) | Uani | 1 | 1 | d | . | . | . |
| Se3A | Se | 0.55995(14) | 0.26286(8) | 0.14270(18) | 0.0177(2) | Uani | 0.4341(13) | 1 | d | P | . | . |
| Se3B | Se | 0.56607(11) | 0.24888(6) | 0.03283(15) | 0.01844(19) | Uani | 0.5659(13) | 1 | d | P | . | . |
| Ge1 | Ge | 0.24808(8) | 0.18698(4) | 0.11823(8) | 0.01268(14) | Uani | 0.634(3) | 1 | d | P | . | . |
| P1 | P | 0.24808(8) | 0.18698(4) | 0.11823(8) | 0.01268(14) | Uani | 0.366(3) | 1 | d | P | . | . |
| K1 | K | 0.26015(14) | 0.53807(8) | 0.22533(14) | 0.01924(19) | Uani | 1 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Se1 | 0.0437(3) | 0.0174(2) | 0.0160(2) | -0.00212(17) | -0.00653(19) | 0.0104(2) |
| Se2 | 0.01497(18) | 0.0247(2) | 0.00992(17) | 0.00175(16) | -0.00007(14) | -0.00038(16) |
| Se3A | 0.0115(4) | 0.0224(5) | 0.0193(5) | 0.0075(4) | -0.0012(4) | -0.0062(4) |
| Se3B | 0.0089(3) | 0.0214(4) | 0.0251(4) | -0.0022(3) | -0.0002(3) | -0.0027(3) |
| Ge1 | 0.0155(3) | 0.0124(2) | 0.0101(2) | 0.00073(19) | -0.00203(19) | 0.0018(2) |
| P1 | 0.0155(3) | 0.0124(2) | 0.0101(2) | 0.00073(19) | -0.00203(19) | 0.0018(2) |
| K1 | 0.0166(4) | 0.0287(5) | 0.0124(4) | -0.0019(4) | 0.0010(3) | -0.0067(4) |
K4Ge4-xPxSe12_Modulated
Chemical data
Structural Formula Sum: Ge2.731 K4 P1.269 Se12 [ Help ]
Formula weight: 1341.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21(α0γ)0 [ 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+1/2,-x3,-x4 |
a: 6.7285(6) Å [ Help ]
b: 13.5089(11) Å [ Help ]
c: 6.3781(6) Å [ Help ]
α: 90 ° [ Help ]
β: 90.875(7) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 579.67(9) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.4442(6) | 0.000000 | 0.3407(6) |
Z: 1 [ Help ]
Cell determination reflection Nb.: 17881 [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 23.15 mm-1 [ Help ]
Absorption correction type: integration [ Help ]
Absorption correction remarks: X-Shape2 [ Help ]
Minimum transmission factor: 0.0816 [ Help ]
Maximum transmission factor: 0.5464 [ Help ]
Refinement details
Total nb. of reflections: 9259 [ Help ]
Nb. of observed reflections: 4072 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0821 [ Help ]
wR(obs): 0.1640 [ Help ]
R(all): 0.1736 [ Help ]
wR(all): 0.2020 [ Help ]
S(all): 1.90 [ Help ]
S(obs): 2.35 [ Help ]
Nb. of reflections: 9259 [ Help ]
Nb. of parameters: 240 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 23 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]
Δ/σ(max): 0.0231 [ Help ]
Δ/σ(mean): 0.0041 [ Help ]
Δρ(max): 7.00 e_Å-3 [ Help ]
Δρ(min): -6.00 e_Å-3 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Se1 | Se | 0.0696(4) | -0.495985 | 0.5537(2) | Uani | 0.0233(6) | 2 | 1 | d | . | . | . |
| Se2 | Se | 0.2435(3) | -0.7677(2) | 0.47827(19) | Uani | 0.0179(5) | 2 | 1 | d | . | . | . |
| Se3 | Se | 0.0713(4) | -0.60362(10) | 1.0543(2) | Uani | 0.0250(6) | 2 | 1 | d | . | . | . |
| Se4 | Se | 0.2414(3) | -0.3324(2) | 0.9785(2) | Uani | 0.0182(5) | 2 | 1 | d | . | . | . |
| Se5 | Se | 0.5666(3) | -0.5492(2) | 0.3083(5) | Uani | 0.0463(9) | 2 | 1 | d | . | . | . |
| Se6 | Se | 0.5648(4) | -0.5574(3) | 0.8435(5) | Uani | 0.0421(9) | 2 | 1 | d | . | . | . |
| Ge1 | Ge | 0.2468(5) | -0.4858(3) | 0.8670(4) | Uani | 0.0114(10) | 2 | 0.692(17) | d | . | . | . |
| P1 | P | 0.2468(5) | -0.4858(3) | 0.8670(4) | Uani | 0.0114(10) | 2 | 0.308(17) | d | . | . | . |
| Ge2 | Ge | 0.2527(9) | -0.6118(5) | 0.3673(9) | Uani | 0.0116(11) | 2 | 0.673(17) | d | . | . | . |
| P2 | P | 0.2527(9) | -0.6118(5) | 0.3673(9) | Uani | 0.0116(11) | 2 | 0.327(17) | d | . | . | . |
| K1 | K | 0.2616(6) | -0.8362(4) | 0.9737(4) | Uani | 0.0209(11) | 2 | 1 | d | . | . | . |
| K2 | K | 0.2584(7) | -0.2603(3) | 0.4778(5) | Uani | 0.0212(10) | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Se1 | Se | 0.0404(15) | 0.0175(9) | 0.0120(6) | 0.0093(9) | -0.0061(7) | 0.0002(6) |
| Se2 | Se | 0.0242(11) | 0.0263(9) | 0.0031(5) | -0.0010(8) | -0.0014(6) | -0.0013(6) |
| Se3 | Se | 0.0369(15) | 0.0187(9) | 0.0190(7) | -0.0094(9) | -0.0076(8) | 0.0046(7) |
| Se4 | Se | 0.0113(9) | 0.0243(9) | 0.0191(6) | 0.0015(8) | -0.0008(6) | -0.0058(7) |
| Se5 | Se | 0.0118(10) | 0.0216(9) | 0.105(2) | -0.0024(8) | -0.0039(12) | 0.0146(13) |
| Se6 | Se | 0.0141(11) | 0.0300(13) | 0.082(2) | 0.0057(10) | -0.0045(11) | -0.0201(14) |
| Ge1 | Ge | 0.018(2) | 0.0083(17) | 0.0078(13) | 0.0025(14) | -0.0034(11) | -0.0017(10) |
| P1 | P | 0.018(2) | 0.0083(17) | 0.0078(13) | 0.0025(14) | -0.0034(11) | -0.0017(10) |
| Ge2 | Ge | 0.012(2) | 0.009(2) | 0.0138(13) | 0.0050(16) | 0.0002(12) | -0.0020(12) |
| P2 | P | 0.012(2) | 0.009(2) | 0.0138(13) | 0.0050(16) | 0.0002(12) | -0.0020(12) |
| K1 | K | 0.021(2) | 0.039(2) | 0.0025(10) | 0.0056(18) | -0.0040(11) | 0.0067(12) |
| K2 | K | 0.017(2) | 0.0161(16) | 0.0308(15) | -0.0049(15) | 0.0031(14) | -0.0001(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 | 0.4442 | 0.000000 | 0.3407 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Ge1o1 | Ge1 | 1 |
| P1o1 | P1 | 1 |
| Ge2o1 | Ge2 | 1 |
| P2o1 | P2 | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Ge1o1 | 0.057(12) | 0.196(14) |
| P1o1 | -0.057(12) | -0.196(14) |
| Ge2o1 | -0.105(14) | -0.223(16) |
| P2o1 | 0.105(14) | 0.223(16) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Se1x1 | Se1 | x | 1 |
| Se1y1 | Se1 | y | 1 |
| Se1z1 | Se1 | z | 1 |
| Se1x2 | Se2 | x | 1 |
| Se1y2 | Se2 | y | 1 |
| Se1z2 | Se2 | z | 1 |
| Se1x3 | Se3 | x | 1 |
| Se1y3 | Se3 | y | 1 |
| Se1z3 | Se3 | z | 1 |
| Se1x4 | Se4 | x | 1 |
| Se1y4 | Se4 | y | 1 |
| Se1z4 | Se4 | z | 1 |
| Se1x5 | Se5 | x | 1 |
| Se1y5 | Se5 | y | 1 |
| Se1z5 | Se5 | z | 1 |
| Se1x6 | Se6 | x | 1 |
| Se1y6 | Se6 | y | 1 |
| Se1z6 | Se6 | z | 1 |
| Ge1x1 | Ge1 | x | 1 |
| Ge1y1 | Ge1 | y | 1 |
| Ge1z1 | Ge1 | z | 1 |
| P1x1 | P1 | x | 1 |
| P1y1 | P1 | y | 1 |
| P1z1 | P1 | z | 1 |
| Ge2x1 | Ge2 | x | 1 |
| Ge2y1 | Ge2 | y | 1 |
| Ge2z1 | Ge2 | z | 1 |
| P2x1 | P2 | x | 1 |
| P2y1 | P2 | y | 1 |
| P2z1 | P2 | z | 1 |
| K1x1 | K1 | x | 1 |
| K1y1 | K1 | y | 1 |
| K1z1 | K1 | z | 1 |
| K2x1 | K2 | x | 1 |
| K2y1 | K2 | y | 1 |
| K2z1 | K2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Se1x1 | -0.0075(7) | 0.0156(6) |
| Se1y1 | -0.0019(2) | 0.0025(2) |
| Se1z1 | -0.0040(3) | -0.0053(4) |
| Se1x2 | -0.0025(6) | -0.0004(6) |
| Se1y2 | -0.0010(2) | 0.0044(2) |
| Se1z2 | 0.0000(3) | 0.0013(3) |
| Se1x3 | 0.0077(7) | -0.0138(6) |
| Se1y3 | -0.0015(2) | 0.0032(2) |
| Se1z3 | 0.0041(4) | 0.0074(4) |
| Se1x4 | 0.0022(6) | -0.0002(5) |
| Se1y4 | -0.0002(2) | 0.0054(2) |
| Se1z4 | -0.0001(4) | -0.0020(4) |
| Se1x5 | -0.0024(5) | -0.0003(6) |
| Se1y5 | 0.0025(3) | -0.0010(3) |
| Se1z5 | 0.0302(6) | 0.0269(7) |
| Se1x6 | 0.0036(6) | -0.0032(6) |
| Se1y6 | 0.0104(3) | -0.0053(4) |
| Se1z6 | -0.0692(6) | 0.0079(8) |
| Ge1x1 | 0.0038(15) | 0.0002(11) |
| Ge1y1 | 0.0022(6) | -0.0016(6) |
| Ge1z1 | -0.0059(12) | 0.0016(9) |
| P1x1 | -0.018(11) | -0.037(6) |
| P1y1 | -0.016(5) | 0.018(3) |
| P1z1 | 0.013(8) | 0.004(5) |
| Ge2x1 | 0.0004(19) | 0.009(2) |
| Ge2y1 | 0.0025(6) | 0.0018(12) |
| Ge2z1 | 0.0023(14) | -0.003(2) |
| P2x1 | 0.002(11) | -0.018(11) |
| P2y1 | -0.017(3) | 0.002(6) |
| P2z1 | 0.017(8) | 0.005(11) |
| K1x1 | -0.0015(12) | 0.0000(12) |
| K1y1 | -0.0008(5) | 0.0040(5) |
| K1z1 | -0.0013(7) | 0.0007(7) |
| K2x1 | 0.0019(12) | -0.0001(12) |
| K2y1 | -0.0011(5) | 0.0050(5) |
| K2z1 | -0.0008(9) | -0.0038(9) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Se1U111 | Se1 | U11 | 1 |
| Se1U221 | Se1 | U22 | 1 |
| Se1U331 | Se1 | U33 | 1 |
| Se1U121 | Se1 | U12 | 1 |
| Se1U131 | Se1 | U13 | 1 |
| Se1U231 | Se1 | U23 | 1 |
| Se2U111 | Se2 | U11 | 1 |
| Se2U221 | Se2 | U22 | 1 |
| Se2U331 | Se2 | U33 | 1 |
| Se2U121 | Se2 | U12 | 1 |
| Se2U131 | Se2 | U13 | 1 |
| Se2U231 | Se2 | U23 | 1 |
| Se3U111 | Se3 | U11 | 1 |
| Se3U221 | Se3 | U22 | 1 |
| Se3U331 | Se3 | U33 | 1 |
| Se3U121 | Se3 | U12 | 1 |
| Se3U131 | Se3 | U13 | 1 |
| Se3U231 | Se3 | U23 | 1 |
| Se4U111 | Se4 | U11 | 1 |
| Se4U221 | Se4 | U22 | 1 |
| Se4U331 | Se4 | U33 | 1 |
| Se4U121 | Se4 | U12 | 1 |
| Se4U131 | Se4 | U13 | 1 |
| Se4U231 | Se4 | U23 | 1 |
| Se5U111 | Se5 | U11 | 1 |
| Se5U221 | Se5 | U22 | 1 |
| Se5U331 | Se5 | U33 | 1 |
| Se5U121 | Se5 | U12 | 1 |
| Se5U131 | Se5 | U13 | 1 |
| Se5U231 | Se5 | U23 | 1 |
| Se6U111 | Se6 | U11 | 1 |
| Se6U221 | Se6 | U22 | 1 |
| Se6U331 | Se6 | U33 | 1 |
| Se6U121 | Se6 | U12 | 1 |
| Se6U131 | Se6 | U13 | 1 |
| Se6U231 | Se6 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Se1U111 | 0.006(2) | -0.006(3) |
| Se1U221 | 0.0008(14) | 0.0014(15) |
| Se1U331 | 0.0008(11) | 0.0029(9) |
| Se1U121 | 0.0022(16) | -0.0036(15) |
| Se1U131 | -0.0006(13) | -0.0003(11) |
| Se1U231 | -0.0001(8) | 0.0028(9) |
| Se2U111 | 0.0015(19) | -0.0006(19) |
| Se2U221 | 0.0012(16) | 0.0053(15) |
| Se2U331 | 0.0003(8) | -0.0010(8) |
| Se2U121 | 0.0028(14) | -0.0025(13) |
| Se2U131 | 0.0001(10) | -0.0001(10) |
| Se2U231 | -0.0004(8) | 0.0011(8) |
| Se3U111 | -0.005(2) | 0.001(3) |
| Se3U221 | 0.0007(15) | 0.0017(15) |
| Se3U331 | 0.0014(12) | -0.0051(10) |
| Se3U121 | -0.0013(16) | 0.0035(15) |
| Se3U131 | 0.0035(14) | 0.0038(12) |
| Se3U231 | 0.0002(9) | -0.0026(10) |
| Se4U111 | 0.0010(16) | 0.0015(17) |
| Se4U221 | -0.0003(16) | -0.0111(16) |
| Se4U331 | -0.0012(10) | -0.0003(10) |
| Se4U121 | 0.0019(13) | -0.0002(13) |
| Se4U131 | -0.0011(11) | 0.0004(11) |
| Se4U231 | 0.0025(9) | 0.0008(9) |
| Se5U111 | -0.0135(13) | 0.0031(17) |
| Se5U221 | -0.0052(16) | -0.002(2) |
| Se5U331 | 0.120(3) | 0.043(2) |
| Se5U121 | -0.0025(12) | -0.0024(18) |
| Se5U131 | -0.0039(14) | -0.0020(18) |
| Se5U231 | 0.0449(16) | 0.0160(19) |
| Se6U111 | -0.0152(14) | 0.0021(19) |
| Se6U221 | -0.0025(18) | -0.023(2) |
| Se6U331 | 0.069(2) | 0.016(3) |
| Se6U121 | -0.0014(14) | -0.0008(18) |
| Se6U131 | -0.0050(13) | 0.002(2) |
| Se6U231 | -0.0212(17) | 0.014(2) |
rb6ge2p2se14
Chemical data
Formula moiety: Ge2 P2 Se14, 6(Rb) [ Help ]
Structural Formula Sum: Ge2 P2 Rb6 Se14 [ Help ]
Formula weight: 1825.38 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): P-1 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
a: 7.2463(8) Å [ Help ]
b: 9.7071(11) Å [ Help ]
c: 11.9866(14) Å [ Help ]
α: 79.516(9) ° [ Help ]
β: 89.524(9) ° [ Help ]
γ: 68.281(9) ° [ Help ]
Volume: 768.60(15) Å3 [ Help ]
Z: 1 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
Cell determination reflection Nb.: 16409 [ Help ]
θ(min) for cell determination: 1.73 ° [ Help ]
θ(max) for cell determination: 29.54 ° [ Help ]
μ: 28.066 mm-1 [ Help ]
Absorption correction type: numerical [ Help ]
Minimum transmission factor: 0.2087 [ Help ]
Maximum transmission factor: 0.4034 [ Help ]
Refinement details
Total nb. of reflections: 4135 [ Help ]
Nb. of observed reflections: 3539 [ 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)+(0.0283P)2+1.4322P] where P=(Fo2+2Fc2)/3 [ Help ]
Extinction method: none [ Help ]
Nb. of reflections: 4135 [ Help ]
Nb. of parameters: 109 [ Help ]
Number of restraints: 0 [ Help ]
R(all): 0.0597 [ Help ]
R(obs): 0.0454 [ Help ]
wR(all): 0.0785 [ Help ]
wR(obs): 0.0755 [ Help ]
S(all): 1.295 [ Help ]
Restrained S(all): 1.295 [ Help ]
Δ/σ(max): 0.001 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 0.905 e_Å-3 [ Help ]
Δρ(min): -1.060 e_Å-3 [ Help ]
Δρ(rms): 0.242 e_Å-3 [ 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 | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| P1 | P | 0.2286(2) | 0.06850(17) | 0.21878(12) | 0.0174(3) | Uani | 1 | 1 | d | . | . | . |
| Ge1 | Ge | 0.39997(9) | 0.56355(7) | 0.37222(5) | 0.01892(13) | Uani | 1 | 1 | d | . | . | . |
| Rb1 | Rb | 0.61626(10) | 0.19545(8) | 0.01481(5) | 0.03265(15) | Uani | 1 | 1 | d | . | . | . |
| Rb2 | Rb | 0.67943(10) | 0.12269(8) | 0.39641(6) | 0.03071(14) | Uani | 1 | 1 | d | . | . | . |
| Rb3 | Rb | 0.06357(11) | 0.47282(8) | 0.79032(6) | 0.03474(16) | Uani | 1 | 1 | d | . | . | . |
| Se1 | Se | 0.11005(11) | 0.22290(8) | 0.05694(5) | 0.02958(15) | Uani | 1 | 1 | d | . | . | . |
| Se2 | Se | 0.15079(10) | 0.16840(7) | 0.36781(5) | 0.02596(14) | Uani | 1 | 1 | d | . | . | . |
| Se3 | Se | 0.46218(9) | 0.07732(8) | 0.77599(6) | 0.02753(14) | Uani | 1 | 1 | d | . | . | . |
| Se4 | Se | 0.04177(9) | 0.92895(7) | 0.19668(5) | 0.02168(13) | Uani | 1 | 1 | d | . | . | . |
| Se5 | Se | 0.08328(9) | 0.76410(7) | 0.37105(5) | 0.02402(13) | Uani | 1 | 1 | d | . | . | . |
| Se6 | Se | 0.46641(10) | 0.48303(7) | 0.20551(5) | 0.02562(14) | Uani | 1 | 1 | d | . | . | . |
| Se7 | Se | 0.34495(10) | 0.39450(7) | 0.53097(5) | 0.02389(13) | Uani | 1 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| P1 | 0.0161(6) | 0.0200(7) | 0.0158(6) | -0.0027(5) | 0.0007(5) | -0.0069(6) |
| Ge1 | 0.0200(3) | 0.0208(3) | 0.0152(3) | -0.0035(2) | 0.0004(2) | -0.0068(2) |
| Rb1 | 0.0306(3) | 0.0404(4) | 0.0256(3) | -0.0001(3) | 0.0015(2) | -0.0147(3) |
| Rb2 | 0.0301(3) | 0.0278(3) | 0.0311(3) | -0.0068(2) | -0.0015(2) | -0.0067(3) |
| Rb3 | 0.0331(3) | 0.0319(3) | 0.0385(4) | -0.0044(3) | -0.0001(3) | -0.0125(3) |
| Se1 | 0.0321(3) | 0.0353(4) | 0.0173(3) | 0.0041(2) | -0.0024(2) | -0.0122(3) |
| Se2 | 0.0315(3) | 0.0282(3) | 0.0177(3) | -0.0066(2) | 0.0028(2) | -0.0097(3) |
| Se3 | 0.0157(3) | 0.0288(3) | 0.0371(3) | -0.0085(3) | 0.0009(2) | -0.0062(2) |
| Se4 | 0.0165(3) | 0.0255(3) | 0.0237(3) | -0.0038(2) | -0.0022(2) | -0.0091(2) |
| Se5 | 0.0216(3) | 0.0230(3) | 0.0262(3) | -0.0050(2) | 0.0081(2) | -0.0069(2) |
| Se6 | 0.0335(3) | 0.0261(3) | 0.0178(3) | -0.0069(2) | 0.0033(2) | -0.0106(3) |
| Se7 | 0.0253(3) | 0.0319(3) | 0.0192(3) | -0.0027(2) | 0.0015(2) | -0.0171(3) |