B-IncStrDB

The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate

Authors:

Palatinus, Lukas; Dusek, Michal; Glaum, Robert; El Bali, Brahim

Journal:

Acta Crystallographica, Section B 62 556-566 (2006)

DOI:

https://doi.org/10.1107/S0108768106010238

B-IncStrDB ID: wat1gDpXmUg Entry date: 2022-01-27 Last revision: 2022-01-27

alpha2-Cr2P2O7

Chemical data

Common Name: chromium(II) diphosphate [ Help ]

Structural Formula Sum: Cr2 O7 P2 [ Help ]

Structural Formula: Cr2 (P2 O7) [ Help ]

Formula (IUPAC): Cr2 (P2 O7) [ 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,-x3,1/2-x4
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3,1/2+x4
5	1/2+x1,1/2+x2,x3,x4
6	1/2-x1,1/2+x2,-x3,1/2-x4
7	1/2-x1,1/2-x2,-x3,-x4
8	1/2+x1,1/2-x2,x3,1/2+x4

a: 7.0192 Å [ Help ]

b: 8.4063 Å [ Help ]

c: 4.6264 Å [ Help ]

α: 90 ° [ Help ]

β: 108.6111 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 258.7078 Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 3302 [ Help ]

θ(min) for cell determination: 4.58 ° [ Help ]

θ(max) for cell determination: 36.03 ° [ Help ]

Cell measurement temperature: 298 K [ 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): 0.0494 [ Help ]

R(obs): 0.0227 [ Help ]

wR(obs): 0.0411 [ Help ]

wR(all): 0.0577 [ Help ]

S(all): 1.61 [ Help ]

Nb. of reflections: 2409 [ Help ]

Nb. of parameters: 179 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0070 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Δρ(max): 0.52 e_Å^-3 [ Help ]

Δρ(min): -0.49 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 0.059(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	0.8028(13)	-0.0194(14)	0.5834(10)	0.0059(2)	Uani	d	.	1	.	.
P	P(a)	0.790(3)	-0.015(2)	0.574(4)	0.007(3)	Uani	d	.	0.5	.	.
P	P(b)	0.820(2)	0.0057(19)	0.589(4)	0.003(2)	Uani	d	.	1	.	.
O	O1	0.6374(2)	0	0.2773(3)	0.0087(4)	Uani	d	.	1	.	.
O	O2	1	-0.0643(3)	0.5	0.0176(6)	Uani	d	.	1	.	.
O	O2(a)	1.0004(13)	-0.0540(9)	0.531(2)	0.026(3)	Uani	d	.	0.5	.	.
O	O3	0.80616(16)	-0.14655(13)	0.7588(3)	0.0129(4)	Uani	d	.	1	.	.
O	O3(a)	0.8427(15)	-0.1478(14)	0.732(3)	0.029(4)	Uani	d	.	0.5	.	.
O	O3(b)	0.7616(11)	-0.1500(12)	0.772(2)	0.001(2)	Uani	d	.	0.5	.	.
Cr	Cr	0.5	-0.18787(7)	0	0.00773(16)	Uani	d	.	1	.	.
Cr	Cr(a)	0.4743(10)	-0.1898(3)	0.019(2)	0.0113(14)	Uani	d	.	0.5	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
P	0.0056(4)	0.0059(4)	0.0047(4)	-0.0003(3)	-0.0004(3)	0.0001(3)	P
P(a)	0.000(5)	0.007(4)	0.015(3)	-0.006(3)	0.003(3)	-0.014(2)	P
P(b)	-0.008(3)	0.002(4)	0.008(2)	-0.004(3)	-0.0098(19)	-0.003(3)	P
O1	0.0098(7)	0.0060(6)	0.0082(7)	0	-0.0002(6)	0	O
O2	0.0086(9)	0.0231(11)	0.0231(10)	0	0.0079(7)	0	O
O2(a)	0.010(3)	0.054(7)	0.022(4)	0.000(5)	0.015(3)	-0.011(5)	O
O3	0.0149(6)	0.0099(5)	0.0112(5)	0.0026(4)	0.0004(4)	0.0026(4)	O
O3(a)	0.036(7)	0.012(5)	0.020(5)	0.012(6)	-0.019(5)	-0.005(4)	O
O3(b)	-0.003(4)	0.004(3)	0.000(3)	0.005(3)	-0.004(3)	-0.002(2)	O
Cr	0.0083(2)	0.0047(2)	0.0072(2)	0	-0.00176(16)	0	Cr
Cr(a)	0.014(3)	0.0036(7)	0.012(2)	-0.0017(8)	-0.0015(17)	0.0007(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	-0.361	0.471
2	-0.722	0.942
3	-1.083	1.413
4	-1.444	1.884

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(13)	-0.010(2)
Py1	0.0044(14)	-0.008(2)
Pz1	0.0061(10)	0.0052(17)
Px2	0.0023(10)	0.0019(12)
Py2	0.0062(12)	0.0051(14)
Pz2	0.0014(8)	0.0030(9)
O1x1	0	0
O1y1	-0.00141(15)	0.00644(15)
O1z1	0	0
O1x2	0.00170(16)	-0.00539(17)
O1y2	0	0
O1z2	-0.0017(2)	0.0004(2)
O2x1	0.0062(3)	0
O2y1	0	0.0109(3)
O2z1	0.0439(4)	0
O3x1	-0.01704(17)	0.00896(19)
O3y1	-0.00273(13)	-0.00236(16)
O3z1	0.0155(2)	-0.0150(3)
O3x2	-0.00256(17)	-0.00714(17)
O3y2	0.00085(14)	-0.00076(13)
O3z2	0.0045(3)	0.0044(2)
O3x3	0.00108(18)	-0.00048(16)
O3y3	0.00017(16)	-0.00096(13)
O3z3	-0.0022(3)	-0.0006(2)
Crx1	0.01167(6)	0
Cry1	0	0.00186(12)
Crz1	-0.01339(8)	0
Crx2	0	-0.00341(5)
Cry2	-0.00049(12)	0
Crz2	0	0.00189(6)
Crx3	0.00077(7)	0
Cry3	0	-0.00032(11)
Crz3	-0.00131(8)	0
Crx4	0	0.00048(9)
Cry4	-0.00039(12)	0
Crz4	0	0.00040(10)

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	-0.0004(3)	0.0000(4)
PU221	0.0011(4)	0.0003(4)
PU331	0.0013(3)	-0.0021(4)
PU121	0.0001(3)	0.0004(3)
PU131	0.0010(2)	-0.0005(3)
PU231	-0.0004(2)	-0.0006(3)
O3U111	-0.0048(6)	0.0048(6)
O3U221	0.0000(5)	0.0002(6)
O3U331	-0.0004(5)	0.0027(5)
O3U121	-0.0001(4)	-0.0001(5)
O3U131	0.0033(4)	-0.0020(4)
O3U231	0.0000(4)	0.0002(4)
CrU111	0	-0.0005(2)
CrU221	0	-0.00010(19)
CrU331	0	0.0016(2)
CrU121	0.00021(12)	0
CrU131	0	0.00071(16)
CrU231	-0.00012(12)	0
CrU112	0.0017(2)	0
CrU222	-0.0002(2)	0
CrU332	0.0012(2)	0
CrU122	0	-0.00028(12)
CrU132	-0.00058(16)	0
CrU232	0	-0.00009(12)

Displacive sawtooth coefficients: (Show/hide table) [ Help ]

Atom site label	Ax	Ay	Az	Center (x0)	Width
O3	-0.0327	-0.0044	0.0057	0.69188(13)	0.9160(14)
Cr	-0.0238	0	0.0133	0.25	0.9163(16)

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
P	0.8605(7)	0.4160(14)
P(a)	1.111(2)	0.0840(14)
P(b)	1.107(2)	0.0840(14)
O2	0.75	0.4160(14)
O2(a)	1.0144(11)	0.0840(14)
O3(a)	1.1659(13)	0.0840(14)
O3(b)	1.2140(11)	0.0840(14)
Cr(a)	0.7680(11)	0.0837(16)

alpha1-Cr2P2O7_superspace

Chemical data

Common Name: chromium(II) diphosphate [ Help ]

Structural Formula Sum: Cr2 O7 P2 [ Help ]

Structural Formula: Cr2 (P2 O7) [ Help ]

Formula (IUPAC): Cr2 (P2 O7) [ 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,-x3,1/2-x4
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3,1/2+x4
5	1/2+x1,1/2+x2,x3,x4
6	1/2-x1,1/2+x2,-x3,1/2-x4
7	1/2-x1,1/2-x2,-x3,-x4
8	1/2+x1,1/2-x2,x3,1/2+x4

a: 7.0464 Å [ Help ]

b: 8.4073 Å [ Help ]

c: 4.6394 Å [ Help ]

α: 90 ° [ Help ]

β: 108.708 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 260.3224 Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 4589 [ Help ]

θ(min) for cell determination: 2.8084 ° [ Help ]

θ(max) for cell determination: 26.4976 ° [ Help ]

Cell measurement temperature: 140 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	-0.33330	0.00000	0.50000

μ: 4.769 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: 1598 [ Help ]

Nb. of observed reflections: 1466 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0248 [ Help ]

R(obs): 0.0205 [ Help ]

wR(obs): 0.0396 [ Help ]

wR(all): 0.0435 [ Help ]

S(all): 1.71 [ Help ]

Nb. of reflections: 1598 [ Help ]

Nb. of parameters: 105 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0012 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 0.35 e_Å^-3 [ Help ]

Δρ(min): -0.34 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 0.039(9) [ 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	0.80598(6)	-0.01568(5)	0.58475(10)	0.00406(17)	Uani	d	.	1	.	.
O	O1	0.63867(18)	0	0.2766(3)	0.0057(4)	Uani	d	.	1	.	.
O	O2	1	-0.07145(17)	0.5	0.0086(5)	Uani	d	.	1	.	.
O	O3	0.80778(14)	-0.14622(11)	0.7572(2)	0.0075(3)	Uani	d	.	1	.	.
Cr	Cr	0.5	-0.18740(3)	0	0.00463(14)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
P	0.0032(3)	0.0044(2)	0.0041(3)	-0.00011(13)	0.0005(2)	0.00005(13)	P
O1	0.0058(6)	0.0044(6)	0.0058(7)	0	0.0004(5)	0	O
O2	0.0046(7)	0.0120(7)	0.0102(7)	0	0.0036(5)	0	O
O3	0.0071(5)	0.0070(4)	0.0071(5)	0.0006(3)	0.0004(4)	0.0010(4)	O
Cr	0.0048(2)	0.0031(2)	0.0044(2)	0	-0.00074(15)	0	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	-0.33333	0.50000
2	-0.66667	1.00000
3	-1.00000	1.50000

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
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
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
Crx1	Cr	x	1
Cry1	Cr	y	1
Crz1	Cr	z	1
Crx2	Cr	x	2
Cry2	Cr	y	2
Crz2	Cr	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Px1	-0.00194(4)	-0.00676(6)
Py1	-0.00216(3)	0.00053(5)
Pz1	0.00462(6)	0.01073(9)
O1x1	0	0
O1y1	-0.00195(15)	0.00742(14)
O1z1	0	0
O1x2	0.00244(15)	-0.00775(15)
O1y2	0	0
O1z2	-0.0001(2)	0.0005(2)
O1x3	0	0
O1y3	0	-0.00087(8)
O1z3	0	0
O2x1	0.00649(18)	0
O2y1	0	0.01002(16)
O2z1	0.0469(3)	0
O3x1	-0.0126(3)	0.00806(18)
O3y1	0.0009(2)	-0.00409(13)
O3z1	0.0182(5)	-0.0169(3)
O3x2	-0.00107(16)	-0.00529(18)
O3y2	0.00268(12)	0.00150(13)
O3z2	0.0055(2)	0.0073(3)
Crx1	0.01625(11)	0
Cry1	0	0.00182(3)
Crz1	-0.01952(16)	0
Crx2	0	-0.00590(7)
Cry2	-0.00070(3)	0
Crz2	0	0.00551(10)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2
CrU111	Cr	U11	1
CrU221	Cr	U22	1
CrU331	Cr	U33	1
CrU121	Cr	U12	1
CrU131	Cr	U13	1
CrU231	Cr	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
O3U111	-0.0021(5)	0.0025(4)
O3U221	0.0001(4)	-0.0009(4)
O3U331	-0.0005(5)	0.0012(4)
O3U121	-0.0001(4)	-0.0007(3)
O3U131	0.0016(4)	-0.0012(3)
O3U231	-0.0003(4)	-0.0006(3)
O3U112	-0.0006(4)	-0.0009(4)
O3U222	-0.0003(4)	-0.0004(4)
O3U332	-0.0003(4)	-0.0003(4)
O3U122	-0.0002(3)	0.0001(3)
O3U132	0.0005(3)	0.0008(3)
O3U232	0.0002(3)	-0.0001(3)
CrU111	0	-0.00109(14)
CrU221	0	0.00002(12)
CrU331	0	0.00013(14)
CrU121	0.00029(11)	0
CrU131	0	0.00041(10)
CrU231	-0.00011(10)	0

Displacive sawtooth coefficients: (Show/hide table) [ Help ]

Atom site label	Ax	Ay	Az	Center (x0)	Width
O3	-0.0513(5)	-0.0117(3)	0.0055(7)	0.69266(12)	1
Cr	-0.02552(16)	0	0.0089(2)	0.25	1

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
P	0.85705(6)	0.5
O2	0.75	0.5

alpha1-Cr2P2O7_supercell

Chemical data

Common Name: chromium(II) diphosphate [ Help ]

Structural Formula Sum: Cr2 O7 P2 [ Help ]

Structural Formula: Cr2 (P2 O7) [ Help ]

Formula (IUPAC): Cr2 (P2 O7) [ Help ]

Formula weight: 277.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): I2/c [ Help ]

Space group name (Hall): -I2yc [ 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
3	-x,-y,-z
4	x,-y,1/2+z
5	1/2+x,1/2+y,1/2+z
6	1/2-x,1/2+y,-z
7	1/2-x,1/2-y,1/2-z
8	1/2+x,1/2-y,z

a: 21.1392 Å [ Help ]

b: 8.4073 Å [ Help ]

c: 9.2788 Å [ Help ]

α: 90 ° [ Help ]

β: 108.708 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1561.934 Å³ [ Help ]

Z: 12 [ Help ]

Cell determination reflection Nb.: 4589 [ Help ]

θ(min) for cell determination: 2.8084 ° [ Help ]

θ(max) for cell determination: 26.4976 ° [ Help ]

Cell measurement temperature: 140 K [ Help ]

μ: 4.769 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

Refinement remarks: This sturcutre was obtained by transformation of the superspace struture model into the supercell description. It has not been refined, only zero refinement cycles have been run to obtain the R-factors. For this reason also the standard deviations of the atomic positions and distances are missing. For the refinement details interested reader should refer to the CIF of the modulated structure model, that has been deposited together with this CIF. [ Help ]

Total nb. of reflections: 1598 [ Help ]

Nb. of observed reflections: 1466 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 2.48 [ Help ]

R(obs): 2.05 [ Help ]

wR(obs): 3.96 [ Help ]

wR(all): 4.35 [ Help ]

S(all): 1.74 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 0.03852 [ 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-1	0.26637	-0.016404	0.298253	0.0041	Uani	d	.	1	.	.
P	P-2	0.605125	-0.012662	0.283663	0.0041	Uani	d	.	1	.	.
P	P-3	0.9363	-0.017968	0.790748	0.0041	Uani	d	.	1	.	.
O	O1-1	0.215454	-0.004228	0.138077	0.0057	Uani	d	.	1	.	.
O	O1-2	0.544184	-0.001568	0.138518	0.0057	Uani	d	.	1	.	.
O	O1-3	0.879031	0.008382	0.138295	0.0057	Uani	d	.	1	.	.
O	O2-1	0.335982	-0.066992	0.278751	0.0086	Uani	d	.	1	.	.
O	O2-2	1	-0.083281	0.75	0.0086	Uani	d	.	1	.	.
O	O3-1	0.251667	-0.155888	0.386693	0.0065	Uani	d	.	1	.	.
O	O3-2	0.597313	-0.147007	0.385089	0.0068	Uani	d	.	1	.	.
O	O3-3	0.950247	-0.141609	0.365348	0.0093	Uani	d	.	1	.	.
O	O3-4	0.271849	-0.140358	0.880569	0.0068	Uani	d	.	1	.	.
O	O3-5	0.621092	-0.143655	0.862703	0.0098	Uani	d	.	1	.	.
O	O3-6	0.923398	-0.148771	0.891108	0.0059	Uani	d	.	1	.	.
Cr	Cr-1	0.17817	-0.188629	-0.010977	0.005	Uani	d	.	1	.	.
Cr	Cr-2	0.490328	-0.188103	0.011986	0.0046	Uani	d	.	1	.	.
Cr	Cr-3	0.835755	-0.185473	-0.003236	0.0042	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
P-1	0.003168	0.004376	0.004109	-0.000111	0.000455	0.000052	P
P-2	0.003168	0.004376	0.004109	-0.000111	0.000455	0.000052	P
P-3	0.003168	0.004376	0.004109	-0.000111	0.000455	0.000052	P
O1-1	0.005788	0.00439	0.005764	0	0.000374	0	O
O1-2	0.005788	0.00439	0.005764	0	0.000374	0	O
O1-3	0.005788	0.00439	0.005764	0	0.000374	0	O
O2-1	0.00459	0.011956	0.010189	0	0.003619	0	O
O2-2	0.00459	0.011956	0.010189	0	0.003619	0	O
O3-1	0.006032	0.006037	0.007129	0.000102	0.001703	0.000363	O
O3-2	0.00522	0.008336	0.006186	0.001441	0.001088	0.001437	O
O3-3	0.010033	0.006571	0.007982	0.000222	-0.001703	0.001243	O
O3-4	0.006133	0.006997	0.006413	0.0011	0.000722	0.001613	O
O3-5	0.010744	0.006496	0.008714	0.000077	-0.001872	0.000303	O
O3-6	0.004427	0.007455	0.006171	0.00058	0.002246	0.00113	O
Cr-1	0.005768	0.003058	0.004253	0.000145	-0.001105	-0.000056	Cr
Cr-2	0.004813	0.003072	0.004359	-0.00029	-0.00074	0.000112	Cr
Cr-3	0.003879	0.00309	0.004469	0.000145	-0.000383	-0.000056	Cr

The incommensurately and commensurately modulated crystal structures of chromium(II) diphosphate

Palatinus, Lukas; Dusek, Michal; Glaum, Robert; El Bali, Brahim

Acta Crystallographica, Section B 62 556-566 (2006)

https://doi.org/10.1107/S0108768106010238

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alpha2-Cr2P2O7

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alpha1-Cr2P2O7_superspace

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alpha1-Cr2P2O7_supercell

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