Modulation functions of incommensurately modulated Cr2P2O7 studied by the Maximum Entropy Method (MEM)
Authors:Li, Liang; Schoenleber, Andreas; van Smaalen, Sander
Journal:Acta Crystallographica, Section B 66 130-140 (2010)
DOI:https://doi.org/10.1107/S0108768110003393
B-IncStrDB ID: pJGRmRH8TMk Entry date: 2022-01-21 Last revision: 2024-01-02
I
Chemical data
Structural Formula Sum: Cr2 O7 P2 [ Help ]
Formula weight: 277.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/m(α0γ)-1s [ 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+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4 |
| 6 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 8 | x1+1/2,-x2+1/2,x3,x4+1/2 |
a: 7.0192(5) Å [ Help ]
b: 8.4063(6) Å [ Help ]
c: 4.6264(3) Å [ Help ]
α: 90 ° [ Help ]
β: 108.6111(64) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 258.7078 Å3 [ Help ]
Z: 2 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.361(1) | 0.00000 | 0.471(1) |
μ: 4.799 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Absorption correction remarks: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. [ Help ]
Minimum transmission factor: 0.43451 [ Help ]
Maximum transmission factor: 0.67729 [ Help ]
Refinement details
Total nb. of reflections: 2409 [ Help ]
Nb. of observed reflections: 1433 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0484 [ Help ]
R(obs): 0.0217 [ Help ]
wR(obs): 0.0396 [ Help ]
wR(all): 0.0568 [ Help ]
S(all): 1.58 [ Help ]
Nb. of reflections: 2409 [ Help ]
Nb. of parameters: 170 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 46 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0004F2) [ Help ]
Δ/σ(max): 0.0003 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 0.48 e_Å-3 [ Help ]
Δρ(min): -0.47 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 62E1(10) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| P | P | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.00636(19) | Uani | d | . | 0.4157(14) | . | . |
| P | P(a) | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.0165(17) | Uani | d | . | 0.0421(7) | . | . |
| P | P(b) | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.0114(16) | Uani | d | . | 0.0421(7) | . | . |
| O | O1 | 0.63754(19) | 0 | 0.2775(3) | 0.0089(4) | Uani | d | . | 1 | . | . |
| O | O2 | 1 | -0.0644(3) | 0.5 | 0.0179(6) | Uani | d | . | 0.4157(14) | . | . |
| O | O2(a) | 1.0014(13) | -0.0545(9) | 0.532(2) | 0.027(3) | Uani | d | . | 0.0421(7) | . | . |
| O | O3 | 0.80628(16) | -0.14636(13) | 0.7591(3) | 0.0130(3) | Uani | d | . | 1 | . | . |
| O | O3(a) | 0.8438(15) | -0.1466(13) | 0.729(2) | 0.030(4) | Uani | d | . | 0.0421(7) | . | . |
| O | O3(b) | 0.7622(11) | -0.1517(11) | 0.772(2) | 0.001(2) | Uani | d | . | 0.0421(7) | . | . |
| Cr | Cr | 0.5 | -0.18798(6) | 0 | 0.00790(15) | Uani | d | . | 1 | . | . |
| Cr | Cr(a) | 0.4749(11) | -0.1898(3) | 0.019(2) | 0.0113(14) | Uani | d | . | 0.0423(8) | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| P | 0.0053(3) | 0.0074(3) | 0.0052(3) | -0.00064(18) | 0 | -0.0012(3) | P |
| P(a) | 0.003(2) | 0.027(3) | 0.017(3) | 0.009(2) | 0.000(2) | 0.010(3) | P |
| P(b) | 0.013(2) | 0.010(2) | 0.006(3) | -0.005(2) | -0.004(2) | 0.021(3) | P |
| O1 | 0.0096(7) | 0.0069(6) | 0.0083(7) | 0 | 0.0000(5) | 0 | O |
| O2 | 0.0090(9) | 0.0233(11) | 0.0236(10) | 0 | 0.0081(7) | 0 | O |
| O2(a) | 0.011(3) | 0.054(6) | 0.021(4) | -0.004(5) | 0.015(3) | -0.013(5) | O |
| O3 | 0.0152(6) | 0.0099(5) | 0.0110(5) | 0.0027(4) | 0.0002(4) | 0.0026(4) | O |
| O3(a) | 0.036(7) | 0.021(5) | 0.016(5) | 0.009(5) | -0.016(5) | -0.005(4) | O |
| O3(b) | -0.002(4) | 0.001(3) | 0.002(3) | 0.004(3) | -0.003(3) | 0.000(2) | O |
| Cr | 0.0083(2) | 0.0051(2) | 0.0073(2) | 0 | -0.00179(14) | 0 | Cr |
| Cr(a) | 0.016(3) | 0.0040(7) | 0.010(2) | -0.0014(8) | -0.0012(16) | 0.0006(9) | Cr |
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_z |
|---|---|---|
| 1 | -0.36100 | 0.47100 |
| 2 | -0.72200 | 0.94200 |
| 3 | -1.08300 | 1.41300 |
| 4 | -1.44400 | 1.88400 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Px1 | P | x | 1 |
| Py1 | P | y | 1 |
| Pz1 | P | z | 1 |
| Px2 | P | x | 2 |
| Py2 | P | y | 2 |
| Pz2 | P | z | 2 |
| Px3 | P | x | 3 |
| Py3 | P | y | 3 |
| Pz3 | P | z | 3 |
| Px4 | P | x | 4 |
| Py4 | P | y | 4 |
| Pz4 | P | z | 4 |
| P(a)x1 | P(a) | x | 1 |
| P(a)y1 | P(a) | y | 1 |
| P(a)z1 | P(a) | z | 1 |
| P(a)x2 | P(a) | x | 2 |
| P(a)y2 | P(a) | y | 2 |
| P(a)z2 | P(a) | z | 2 |
| P(a)x3 | P(a) | x | 3 |
| P(a)y3 | P(a) | y | 3 |
| P(a)z3 | P(a) | z | 3 |
| P(a)x4 | P(a) | x | 4 |
| P(a)y4 | P(a) | y | 4 |
| P(a)z4 | P(a) | z | 4 |
| P(b)x1 | P(b) | x | 1 |
| P(b)y1 | P(b) | y | 1 |
| P(b)z1 | P(b) | z | 1 |
| P(b)x2 | P(b) | x | 2 |
| P(b)y2 | P(b) | y | 2 |
| P(b)z2 | P(b) | z | 2 |
| P(b)x3 | P(b) | x | 3 |
| P(b)y3 | P(b) | y | 3 |
| P(b)z3 | P(b) | z | 3 |
| P(b)x4 | P(b) | x | 4 |
| P(b)y4 | P(b) | y | 4 |
| P(b)z4 | P(b) | z | 4 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| Crx1 | Cr | x | 1 |
| Cry1 | Cr | y | 1 |
| Crz1 | Cr | z | 1 |
| Crx2 | Cr | x | 2 |
| Cry2 | Cr | y | 2 |
| Crz2 | Cr | z | 2 |
| Crx3 | Cr | x | 3 |
| Cry3 | Cr | y | 3 |
| Crz3 | Cr | z | 3 |
| Crx4 | Cr | x | 4 |
| Cry4 | Cr | y | 4 |
| Crz4 | Cr | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Px1 | -0.0026 | -0.0029 |
| Py1 | -0.0034 | 0.0032 |
| Pz1 | 0.0059 | 0.0045 |
| Px2 | -0.0008 | -0.0022 |
| Py2 | -0.0006 | -0.0011 |
| Pz2 | 0.0011 | 0.003 |
| Px3 | 0.0003 | -0.0005 |
| Py3 | 0.0007 | 0 |
| Pz3 | 0.0003 | 0.0002 |
| Px4 | 0 | 0.0003 |
| Py4 | 0 | -0.0001 |
| Pz4 | 0 | -0.0002 |
| P(a)x1 | -0.0026 | -0.0029 |
| P(a)y1 | -0.0034 | 0.0032 |
| P(a)z1 | 0.0059 | 0.0045 |
| P(a)x2 | -0.0008 | -0.0022 |
| P(a)y2 | -0.0006 | -0.0011 |
| P(a)z2 | 0.0011 | 0.003 |
| P(a)x3 | 0.0003 | -0.0005 |
| P(a)y3 | 0.0007 | 0 |
| P(a)z3 | 0.0003 | 0.0002 |
| P(a)x4 | 0 | 0.0003 |
| P(a)y4 | 0 | -0.0001 |
| P(a)z4 | 0 | -0.0002 |
| P(b)x1 | -0.0026 | -0.0029 |
| P(b)y1 | -0.0034 | 0.0032 |
| P(b)z1 | 0.0059 | 0.0045 |
| P(b)x2 | -0.0008 | -0.0022 |
| P(b)y2 | -0.0006 | -0.0011 |
| P(b)z2 | 0.0011 | 0.003 |
| P(b)x3 | 0.0003 | -0.0005 |
| P(b)y3 | 0.0007 | 0 |
| P(b)z3 | 0.0003 | 0.0002 |
| P(b)x4 | 0 | 0.0003 |
| P(b)y4 | 0 | -0.0001 |
| P(b)z4 | 0 | -0.0002 |
| O1x1 | 0 | 0 |
| O1y1 | -0.00147(15) | 0.00650(15) |
| O1z1 | 0 | 0 |
| O1x2 | 0.00174(16) | -0.00535(16) |
| O1y2 | 0 | 0 |
| O1z2 | -0.0016(2) | 0.0005(2) |
| O2x1 | 0.0059(3) | 0 |
| O2y1 | 0 | 0.0106(3) |
| O2z1 | 0.0433(4) | 0 |
| O3x1 | -0.01698(16) | 0.00907(19) |
| O3y1 | -0.00274(13) | -0.00222(16) |
| O3z1 | 0.0155(2) | -0.0146(3) |
| O3x2 | -0.00260(17) | -0.00705(16) |
| O3y2 | 0.00084(14) | -0.00064(13) |
| O3z2 | 0.0041(2) | 0.0047(2) |
| O3x3 | 0.00051(18) | -0.00045(16) |
| O3y3 | -0.00005(15) | -0.00079(12) |
| O3z3 | -0.0031(3) | -0.0009(2) |
| Crx1 | 0.01166(6) | 0 |
| Cry1 | 0 | 0.00209(12) |
| Crz1 | -0.01334(7) | 0 |
| Crx2 | 0 | -0.00342(5) |
| Cry2 | -0.00027(12) | 0 |
| Crz2 | 0 | 0.00195(6) |
| Crx3 | 0.00072(7) | 0 |
| Cry3 | 0 | -0.00066(11) |
| Crz3 | -0.00122(8) | 0 |
| Crx4 | 0 | 0.00056(9) |
| Cry4 | -0.00080(12) | 0 |
| Crz4 | 0 | 0.00022(10) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| P(a)o1 | P(a) | 1 |
| P(a)o2 | P(a) | 2 |
| P(b)o1 | P(b) | 1 |
| P(b)o2 | P(b) | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| P(a)o1 | 3.1457 | -3.976 |
| P(a)o2 | -0.6242 | 0.1476 |
| P(b)o1 | 3.1461 | -3.9765 |
| P(b)o2 | 0.6245 | -0.1476 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| PU111 | P | U11 | 1 |
| PU221 | P | U22 | 1 |
| PU331 | P | U33 | 1 |
| PU121 | P | U12 | 1 |
| PU131 | P | U13 | 1 |
| PU231 | P | U23 | 1 |
| O3U111 | O3 | U11 | 1 |
| O3U221 | O3 | U22 | 1 |
| O3U331 | O3 | U33 | 1 |
| O3U121 | O3 | U12 | 1 |
| O3U131 | O3 | U13 | 1 |
| O3U231 | O3 | U23 | 1 |
| CrU111 | Cr | U11 | 1 |
| CrU221 | Cr | U22 | 1 |
| CrU331 | Cr | U33 | 1 |
| CrU121 | Cr | U12 | 1 |
| CrU131 | Cr | U13 | 1 |
| CrU231 | Cr | U23 | 1 |
| CrU112 | Cr | U11 | 2 |
| CrU222 | Cr | U22 | 2 |
| CrU332 | Cr | U33 | 2 |
| CrU122 | Cr | U12 | 2 |
| CrU132 | Cr | U13 | 2 |
| CrU232 | Cr | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| PU111 | 0 | 0 |
| PU221 | 0 | 0 |
| PU331 | 0.0007(3) | -0.0016(3) |
| PU121 | 0.0005(2) | 0 |
| PU131 | 0.00041(17) | 0 |
| PU231 | 0.0010(3) | -0.0016(3) |
| O3U111 | -0.0046(6) | 0.0048(6) |
| O3U221 | 0.0001(5) | 0.0001(5) |
| O3U331 | -0.0004(5) | 0.0026(5) |
| O3U121 | 0.0001(4) | -0.0004(4) |
| O3U131 | 0.0034(4) | -0.0022(4) |
| O3U231 | -0.0001(4) | 0.0000(4) |
| CrU111 | 0 | -0.0004(2) |
| CrU221 | 0 | -0.00007(19) |
| CrU331 | 0 | 0.00131(19) |
| CrU121 | 0.00024(12) | 0 |
| CrU131 | 0 | 0.00070(15) |
| CrU231 | -0.00011(11) | 0 |
| CrU112 | 0.0019(2) | 0 |
| CrU222 | -0.00020(19) | 0 |
| CrU332 | 0.00087(19) | 0 |
| CrU122 | 0 | -0.00025(12) |
| CrU132 | -0.00055(16) | 0 |
| CrU232 | 0 | -0.00015(12) |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O3 | -0.0327 | -0.0044 | 0.0057 | 0.69197(13) | 0.9157(14) |
| Cr | -0.0238 | 0 | 0.0133 | 0.25 | 0.9154(15) |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| P | 0.85681(8) | 0.4157(14) |
| P(a) | 1.10681(15) | 0.0843(14) |
| P(b) | 0.60681(15) | 0.0843(14) |
| O2 | 0.75 | 0.4157(14) |
| O2(a) | 1.0147(10) | 0.0843(14) |
| O3(a) | 1.1644(13) | 0.0843(14) |
| O3(b) | 1.2140(10) | 0.0843(14) |
| Cr(a) | 0.7679(11) | 0.0846(15) |
B
Chemical data
Structural Formula Sum: Cr2 O7 P2 [ Help ]
Formula weight: 277.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/m(α0γ)0s [ 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+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4 |
| 6 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 8 | x1+1/2,-x2+1/2,x3,x4+1/2 |
a: 7.0192(5) Å [ Help ]
b: 8.4063(6) Å [ Help ]
c: 4.6264(3) Å [ Help ]
α: 90 ° [ Help ]
β: 108.6111(64) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 258.7078 Å3 [ Help ]
Z: 2 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.361(1) | 0.00000 | 0.471(1) |
μ: 4.799 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Absorption correction remarks: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. [ Help ]
Minimum transmission factor: 0.43451 [ Help ]
Maximum transmission factor: 0.67729 [ Help ]
Refinement details
Δρ(max): 0.53 e_Å-3 [ Help ]
Δρ(min): -0.48 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 594.45 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| P | P | 0.802777 | -0.019373 | 0.583385 | 0.0059 | Uani | d | . | 0.416 | . | . |
| P | P(a) | 0.78983 | -0.015268 | 0.57442 | 0.0073 | Uani | d | . | 0.042 | . | . |
| P | P(b) | 0.819682 | 0.005666 | 0.588919 | 0.0033 | Uani | d | . | 0.042 | . | . |
| O | O1 | 0.637449 | 0 | 0.277283 | 0.0087 | Uani | d | . | 1 | . | . |
| O | O2 | 1 | -0.064282 | 0.5 | 0.0176 | Uani | d | . | 0.416 | . | . |
| O | O2(a) | 1.000445 | -0.054036 | 0.530873 | 0.0264 | Uani | d | . | 0.042 | . | . |
| O | O3 | 0.806158 | -0.146553 | 0.758822 | 0.0129 | Uani | d | . | 1 | . | . |
| O | O3(a) | 0.842688 | -0.147832 | 0.731592 | 0.0294 | Uani | d | . | 0.042 | . | . |
| O | O3(b) | 0.761605 | -0.149954 | 0.771546 | 0.0012 | Uani | d | . | 0.042 | . | . |
| Cr | Cr | 0.5 | -0.187867 | 0 | 0.0077 | Uani | d | . | 1 | . | . |
| Cr | Cr(a) | 0.474309 | -0.189819 | 0.018535 | 0.0113 | Uani | d | . | 0.0418 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| P | 0.005593 | 0.005891 | 0.004706 | -0.00034 | -0.000391 | 0.000052 | P |
| P(a) | -0.000148 | 0.007406 | 0.01524 | -0.006225 | 0.003177 | -0.013938 | P |
| P(b) | -0.007628 | 0.002302 | 0.008033 | -0.004147 | -0.009847 | -0.002724 | P |
| O1 | 0.009786 | 0.006013 | 0.008194 | 0 | -0.000218 | 0 | O |
| O2 | 0.008582 | 0.023118 | 0.023054 | 0 | 0.007945 | 0 | O |
| O2(a) | 0.009804 | 0.054417 | 0.021878 | -0.000069 | 0.014969 | -0.010542 | O |
| O3 | 0.01492 | 0.009897 | 0.011161 | 0.002627 | 0.000389 | 0.002558 | O |
| O3(a) | 0.03646 | 0.011932 | 0.019891 | 0.01184 | -0.019054 | -0.00522 | O |
| O3(b) | -0.002903 | 0.003676 | 0.000273 | 0.004606 | -0.004163 | -0.002141 | O |
| Cr | 0.008253 | 0.00475 | 0.0072 | 0 | -0.001756 | 0 | Cr |
| Cr(a) | 0.01418 | 0.003552 | 0.012183 | -0.001728 | -0.001452 | 0.000734 | Cr |
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_z |
|---|---|---|
| 1 | -0.36100 | 0.47100 |
| 2 | -0.72200 | 0.94200 |
| 3 | -1.08300 | 1.41300 |
| 4 | -1.44400 | 1.88400 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Px1 | P | x | 1 |
| Py1 | P | y | 1 |
| Pz1 | P | z | 1 |
| Px2 | P | x | 2 |
| Py2 | P | y | 2 |
| Pz2 | P | z | 2 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| Crx1 | Cr | x | 1 |
| Cry1 | Cr | y | 1 |
| Crz1 | Cr | z | 1 |
| Crx2 | Cr | x | 2 |
| Cry2 | Cr | y | 2 |
| Crz2 | Cr | z | 2 |
| Crx3 | Cr | x | 3 |
| Cry3 | Cr | y | 3 |
| Crz3 | Cr | z | 3 |
| Crx4 | Cr | x | 4 |
| Cry4 | Cr | y | 4 |
| Crz4 | Cr | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Px1 | 0.0013 | -0.01 |
| Py1 | 0.0044 | -0.0083 |
| Pz1 | 0.0061 | 0.0051 |
| Px2 | 0.0023 | 0.0019 |
| Py2 | 0.0062 | 0.0051 |
| Pz2 | 0.0015 | 0.0031 |
| O1x1 | 0 | 0 |
| O1y1 | -0.0014 | 0.0064 |
| O1z1 | 0 | 0 |
| O1x2 | 0.0017 | -0.0054 |
| O1y2 | 0 | 0 |
| O1z2 | -0.0017 | 0.0004 |
| O2x1 | 0.0062 | 0 |
| O2y1 | 0 | 0.0109 |
| O2z1 | 0.0439 | 0 |
| O3x1 | -0.017 | 0.009 |
| O3y1 | -0.0027 | -0.0024 |
| O3z1 | 0.0155 | -0.015 |
| O3x2 | -0.0026 | -0.0071 |
| O3y2 | 0.0008 | -0.0008 |
| O3z2 | 0.0045 | 0.0044 |
| O3x3 | 0.0011 | -0.0005 |
| O3y3 | 0.0002 | -0.001 |
| O3z3 | -0.0022 | -0.0006 |
| Crx1 | 0.0117 | 0 |
| Cry1 | 0 | 0.0019 |
| Crz1 | -0.0134 | 0 |
| Crx2 | 0 | -0.0034 |
| Cry2 | -0.0005 | 0 |
| Crz2 | 0 | 0.0019 |
| Crx3 | 0.0008 | 0 |
| Cry3 | 0 | -0.0003 |
| Crz3 | -0.0013 | 0 |
| Crx4 | 0 | 0.0005 |
| Cry4 | -0.0004 | 0 |
| Crz4 | 0 | 0.0004 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| PU111 | P | U11 | 1 |
| PU221 | P | U22 | 1 |
| PU331 | P | U33 | 1 |
| PU121 | P | U12 | 1 |
| PU131 | P | U13 | 1 |
| PU231 | P | U23 | 1 |
| O3U111 | O3 | U11 | 1 |
| O3U221 | O3 | U22 | 1 |
| O3U331 | O3 | U33 | 1 |
| O3U121 | O3 | U12 | 1 |
| O3U131 | O3 | U13 | 1 |
| O3U231 | O3 | U23 | 1 |
| CrU111 | Cr | U11 | 1 |
| CrU221 | Cr | U22 | 1 |
| CrU331 | Cr | U33 | 1 |
| CrU121 | Cr | U12 | 1 |
| CrU131 | Cr | U13 | 1 |
| CrU231 | Cr | U23 | 1 |
| CrU112 | Cr | U11 | 2 |
| CrU222 | Cr | U22 | 2 |
| CrU332 | Cr | U33 | 2 |
| CrU122 | Cr | U12 | 2 |
| CrU132 | Cr | U13 | 2 |
| CrU232 | Cr | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| PU111 | -0.000443 | -0.000013 |
| PU221 | 0.001083 | 0.000276 |
| PU331 | 0.001311 | -0.002131 |
| PU121 | 0.000133 | 0.000429 |
| PU131 | 0.000992 | -0.000545 |
| PU231 | -0.000368 | -0.000607 |
| O3U111 | -0.004768 | 0.004802 |
| O3U221 | 0.000012 | 0.000196 |
| O3U331 | -0.00037 | 0.002744 |
| O3U121 | -0.00012 | -0.000073 |
| O3U131 | 0.003258 | -0.002039 |
| O3U231 | 0.000005 | 0.000215 |
| CrU111 | 0 | -0.000499 |
| CrU221 | 0 | -0.000102 |
| CrU331 | 0 | 0.001606 |
| CrU121 | 0.000208 | 0 |
| CrU131 | 0 | 0.000706 |
| CrU231 | -0.000123 | 0 |
| CrU112 | 0.00173 | 0 |
| CrU222 | -0.000162 | 0 |
| CrU332 | 0.001193 | 0 |
| CrU122 | 0 | -0.000285 |
| CrU132 | -0.000582 | 0 |
| CrU232 | 0 | -0.000086 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O3 | -0.0327 | -0.0044 | 0.0057 | 0.6919 | 0.916 |
| Cr | -0.0238 | 0 | 0.0133 | 0.25 | 0.9163 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| P | 0.8606 | 0.416 |
| P(a) | 1.1109 | 0.084 |
| P(b) | 1.107 | 0.084 |
| O2 | 0.75 | 0.416 |
| O2(a) | 1.0144 | 0.084 |
| O3(a) | 1.1659 | 0.084 |
| O3(b) | 1.214 | 0.084 |
| Cr(a) | 0.768 | 0.0837 |
M
Chemical data
Structural Formula Sum: Cr2 O7 P2 [ Help ]
Formula weight: 277.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/m(α0γ)-1s [ 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+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4 |
| 6 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 8 | x1+1/2,-x2+1/2,x3,x4+1/2 |
a: 7.0192(5) Å [ Help ]
b: 8.4063(6) Å [ Help ]
c: 4.6264(3) Å [ Help ]
α: 90 ° [ Help ]
β: 108.6111(64) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 258.7078 Å3 [ Help ]
Z: 2 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | -0.361(1) | 0.00000 | 0.471(1) |
μ: 4.799 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Absorption correction remarks: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta Analytical numeric absorption correction using a multifaceted crystal model. [ Help ]
Minimum transmission factor: 0.43451 [ Help ]
Maximum transmission factor: 0.67729 [ Help ]
Refinement details
Total nb. of reflections: 2409 [ Help ]
Nb. of observed reflections: 1433 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(all): 0.0484 [ Help ]
R(obs): 0.0217 [ Help ]
wR(obs): 0.0396 [ Help ]
wR(all): 0.0568 [ Help ]
S(all): 1.58 [ Help ]
Nb. of reflections: 2409 [ Help ]
Nb. of parameters: 170 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 46 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0004F2) [ Help ]
Δ/σ(max): 0.0003 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 0.48 e_Å-3 [ Help ]
Δρ(min): -0.47 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 62E1(10) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|
| P | P | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.00636(19) | Uani | d | . | 0.4157(14) | . | . |
| P | P(a) | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.0165(17) | Uani | d | . | 0.0421(7) | . | . |
| P | P(b) | 0.80672(9) | -0.01175(12) | 0.58376(17) | 0.0114(16) | Uani | d | . | 0.0421(7) | . | . |
| O | O1 | 0.63754(19) | 0 | 0.2775(3) | 0.0089(4) | Uani | d | . | 1 | . | . |
| O | O2 | 1 | -0.0644(3) | 0.5 | 0.0179(6) | Uani | d | . | 0.4157(14) | . | . |
| O | O2(a) | 1.0014(13) | -0.0545(9) | 0.532(2) | 0.027(3) | Uani | d | . | 0.0421(7) | . | . |
| O | O3 | 0.80628(16) | -0.14636(13) | 0.7591(3) | 0.0130(3) | Uani | d | . | 1 | . | . |
| O | O3(a) | 0.8438(15) | -0.1466(13) | 0.729(2) | 0.030(4) | Uani | d | . | 0.0421(7) | . | . |
| O | O3(b) | 0.7622(11) | -0.1517(11) | 0.772(2) | 0.001(2) | Uani | d | . | 0.0421(7) | . | . |
| Cr | Cr | 0.5 | -0.18798(6) | 0 | 0.00790(15) | Uani | d | . | 1 | . | . |
| Cr | Cr(a) | 0.4749(11) | -0.1898(3) | 0.019(2) | 0.0113(14) | Uani | d | . | 0.0423(8) | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| P | 0.0053(3) | 0.0074(3) | 0.0052(3) | -0.00064(18) | 0 | -0.0012(3) | P |
| P(a) | 0.003(2) | 0.027(3) | 0.017(3) | 0.009(2) | 0.000(2) | 0.010(3) | P |
| P(b) | 0.013(2) | 0.010(2) | 0.006(3) | -0.005(2) | -0.004(2) | 0.021(3) | P |
| O1 | 0.0096(7) | 0.0069(6) | 0.0083(7) | 0 | 0.0000(5) | 0 | O |
| O2 | 0.0090(9) | 0.0233(11) | 0.0236(10) | 0 | 0.0081(7) | 0 | O |
| O2(a) | 0.011(3) | 0.054(6) | 0.021(4) | -0.004(5) | 0.015(3) | -0.013(5) | O |
| O3 | 0.0152(6) | 0.0099(5) | 0.0110(5) | 0.0027(4) | 0.0002(4) | 0.0026(4) | O |
| O3(a) | 0.036(7) | 0.021(5) | 0.016(5) | 0.009(5) | -0.016(5) | -0.005(4) | O |
| O3(b) | -0.002(4) | 0.001(3) | 0.002(3) | 0.004(3) | -0.003(3) | 0.000(2) | O |
| Cr | 0.0083(2) | 0.0051(2) | 0.0073(2) | 0 | -0.00179(14) | 0 | Cr |
| Cr(a) | 0.016(3) | 0.0040(7) | 0.010(2) | -0.0014(8) | -0.0012(16) | 0.0006(9) | Cr |
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_z |
|---|---|---|
| 1 | -0.36100 | 0.47100 |
| 2 | -0.72200 | 0.94200 |
| 3 | -1.08300 | 1.41300 |
| 4 | -1.44400 | 1.88400 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Px1 | P | x | 1 |
| Py1 | P | y | 1 |
| Pz1 | P | z | 1 |
| Px2 | P | x | 2 |
| Py2 | P | y | 2 |
| Pz2 | P | z | 2 |
| Px3 | P | x | 3 |
| Py3 | P | y | 3 |
| Pz3 | P | z | 3 |
| Px4 | P | x | 4 |
| Py4 | P | y | 4 |
| Pz4 | P | z | 4 |
| P(a)x1 | P(a) | x | 1 |
| P(a)y1 | P(a) | y | 1 |
| P(a)z1 | P(a) | z | 1 |
| P(a)x2 | P(a) | x | 2 |
| P(a)y2 | P(a) | y | 2 |
| P(a)z2 | P(a) | z | 2 |
| P(a)x3 | P(a) | x | 3 |
| P(a)y3 | P(a) | y | 3 |
| P(a)z3 | P(a) | z | 3 |
| P(a)x4 | P(a) | x | 4 |
| P(a)y4 | P(a) | y | 4 |
| P(a)z4 | P(a) | z | 4 |
| P(b)x1 | P(b) | x | 1 |
| P(b)y1 | P(b) | y | 1 |
| P(b)z1 | P(b) | z | 1 |
| P(b)x2 | P(b) | x | 2 |
| P(b)y2 | P(b) | y | 2 |
| P(b)z2 | P(b) | z | 2 |
| P(b)x3 | P(b) | x | 3 |
| P(b)y3 | P(b) | y | 3 |
| P(b)z3 | P(b) | z | 3 |
| P(b)x4 | P(b) | x | 4 |
| P(b)y4 | P(b) | y | 4 |
| P(b)z4 | P(b) | z | 4 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O1x2 | O1 | x | 2 |
| O1y2 | O1 | y | 2 |
| O1z2 | O1 | z | 2 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O3x2 | O3 | x | 2 |
| O3y2 | O3 | y | 2 |
| O3z2 | O3 | z | 2 |
| O3x3 | O3 | x | 3 |
| O3y3 | O3 | y | 3 |
| O3z3 | O3 | z | 3 |
| Crx1 | Cr | x | 1 |
| Cry1 | Cr | y | 1 |
| Crz1 | Cr | z | 1 |
| Crx2 | Cr | x | 2 |
| Cry2 | Cr | y | 2 |
| Crz2 | Cr | z | 2 |
| Crx3 | Cr | x | 3 |
| Cry3 | Cr | y | 3 |
| Crz3 | Cr | z | 3 |
| Crx4 | Cr | x | 4 |
| Cry4 | Cr | y | 4 |
| Crz4 | Cr | z | 4 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Px1 | -0.0026 | -0.0029 |
| Py1 | -0.0034 | 0.0032 |
| Pz1 | 0.0059 | 0.0045 |
| Px2 | -0.0008 | -0.0022 |
| Py2 | -0.0006 | -0.0011 |
| Pz2 | 0.0011 | 0.003 |
| Px3 | 0.0003 | -0.0005 |
| Py3 | 0.0007 | 0 |
| Pz3 | 0.0003 | 0.0002 |
| Px4 | 0 | 0.0003 |
| Py4 | 0 | -0.0001 |
| Pz4 | 0 | -0.0002 |
| P(a)x1 | -0.0026 | -0.0029 |
| P(a)y1 | -0.0034 | 0.0032 |
| P(a)z1 | 0.0059 | 0.0045 |
| P(a)x2 | -0.0008 | -0.0022 |
| P(a)y2 | -0.0006 | -0.0011 |
| P(a)z2 | 0.0011 | 0.003 |
| P(a)x3 | 0.0003 | -0.0005 |
| P(a)y3 | 0.0007 | 0 |
| P(a)z3 | 0.0003 | 0.0002 |
| P(a)x4 | 0 | 0.0003 |
| P(a)y4 | 0 | -0.0001 |
| P(a)z4 | 0 | -0.0002 |
| P(b)x1 | -0.0026 | -0.0029 |
| P(b)y1 | -0.0034 | 0.0032 |
| P(b)z1 | 0.0059 | 0.0045 |
| P(b)x2 | -0.0008 | -0.0022 |
| P(b)y2 | -0.0006 | -0.0011 |
| P(b)z2 | 0.0011 | 0.003 |
| P(b)x3 | 0.0003 | -0.0005 |
| P(b)y3 | 0.0007 | 0 |
| P(b)z3 | 0.0003 | 0.0002 |
| P(b)x4 | 0 | 0.0003 |
| P(b)y4 | 0 | -0.0001 |
| P(b)z4 | 0 | -0.0002 |
| O1x1 | 0 | 0 |
| O1y1 | -0.00147(15) | 0.00650(15) |
| O1z1 | 0 | 0 |
| O1x2 | 0.00174(16) | -0.00535(16) |
| O1y2 | 0 | 0 |
| O1z2 | -0.0016(2) | 0.0005(2) |
| O2x1 | 0.0059(3) | 0 |
| O2y1 | 0 | 0.0106(3) |
| O2z1 | 0.0433(4) | 0 |
| O3x1 | -0.01698(16) | 0.00907(19) |
| O3y1 | -0.00274(13) | -0.00222(16) |
| O3z1 | 0.0155(2) | -0.0146(3) |
| O3x2 | -0.00260(17) | -0.00705(16) |
| O3y2 | 0.00084(14) | -0.00064(13) |
| O3z2 | 0.0041(2) | 0.0047(2) |
| O3x3 | 0.00051(18) | -0.00045(16) |
| O3y3 | -0.00005(15) | -0.00079(12) |
| O3z3 | -0.0031(3) | -0.0009(2) |
| Crx1 | 0.01166(6) | 0 |
| Cry1 | 0 | 0.00209(12) |
| Crz1 | -0.01334(7) | 0 |
| Crx2 | 0 | -0.00342(5) |
| Cry2 | -0.00027(12) | 0 |
| Crz2 | 0 | 0.00195(6) |
| Crx3 | 0.00072(7) | 0 |
| Cry3 | 0 | -0.00066(11) |
| Crz3 | -0.00122(8) | 0 |
| Crx4 | 0 | 0.00056(9) |
| Cry4 | -0.00080(12) | 0 |
| Crz4 | 0 | 0.00022(10) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| P(a)o1 | P(a) | 1 |
| P(a)o2 | P(a) | 2 |
| P(b)o1 | P(b) | 1 |
| P(b)o2 | P(b) | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| P(a)o1 | 3.1457 | -3.976 |
| P(a)o2 | -0.6242 | 0.1476 |
| P(b)o1 | 3.1461 | -3.9765 |
| P(b)o2 | 0.6245 | -0.1476 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| PU111 | P | U11 | 1 |
| PU221 | P | U22 | 1 |
| PU331 | P | U33 | 1 |
| PU121 | P | U12 | 1 |
| PU131 | P | U13 | 1 |
| PU231 | P | U23 | 1 |
| O3U111 | O3 | U11 | 1 |
| O3U221 | O3 | U22 | 1 |
| O3U331 | O3 | U33 | 1 |
| O3U121 | O3 | U12 | 1 |
| O3U131 | O3 | U13 | 1 |
| O3U231 | O3 | U23 | 1 |
| CrU111 | Cr | U11 | 1 |
| CrU221 | Cr | U22 | 1 |
| CrU331 | Cr | U33 | 1 |
| CrU121 | Cr | U12 | 1 |
| CrU131 | Cr | U13 | 1 |
| CrU231 | Cr | U23 | 1 |
| CrU112 | Cr | U11 | 2 |
| CrU222 | Cr | U22 | 2 |
| CrU332 | Cr | U33 | 2 |
| CrU122 | Cr | U12 | 2 |
| CrU132 | Cr | U13 | 2 |
| CrU232 | Cr | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| PU111 | 0 | 0 |
| PU221 | 0 | 0 |
| PU331 | 0.0007(3) | -0.0016(3) |
| PU121 | 0.0005(2) | 0 |
| PU131 | 0.00041(17) | 0 |
| PU231 | 0.0010(3) | -0.0016(3) |
| O3U111 | -0.0046(6) | 0.0048(6) |
| O3U221 | 0.0001(5) | 0.0001(5) |
| O3U331 | -0.0004(5) | 0.0026(5) |
| O3U121 | 0.0001(4) | -0.0004(4) |
| O3U131 | 0.0034(4) | -0.0022(4) |
| O3U231 | -0.0001(4) | 0.0000(4) |
| CrU111 | 0 | -0.0004(2) |
| CrU221 | 0 | -0.00007(19) |
| CrU331 | 0 | 0.00131(19) |
| CrU121 | 0.00024(12) | 0 |
| CrU131 | 0 | 0.00070(15) |
| CrU231 | -0.00011(11) | 0 |
| CrU112 | 0.0019(2) | 0 |
| CrU222 | -0.00020(19) | 0 |
| CrU332 | 0.00087(19) | 0 |
| CrU122 | 0 | -0.00025(12) |
| CrU132 | -0.00055(16) | 0 |
| CrU232 | 0 | -0.00015(12) |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| O3 | -0.0327 | -0.0044 | 0.0057 | 0.69197(13) | 0.9157(14) |
| Cr | -0.0238 | 0 | 0.0133 | 0.25 | 0.9154(15) |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| P | 0.85681(8) | 0.4157(14) |
| P(a) | 1.10681(15) | 0.0843(14) |
| P(b) | 0.60681(15) | 0.0843(14) |
| O2 | 0.75 | 0.4157(14) |
| O2(a) | 1.0147(10) | 0.0843(14) |
| O3(a) | 1.1644(13) | 0.0843(14) |
| O3(b) | 1.2140(10) | 0.0843(14) |
| Cr(a) | 0.7679(11) | 0.0846(15) |