B-IncStrDB

Labile Degree of Disorder in Bismuth-Oxophosphate Compounds: Illustration through Three New Structural Types

Authors:

Aliev, A.; Endara, D.; Huve, M.; Colmont, M.; Roussel, 'P.; Delevoye, L.; Tran, T.T.; Halasyamani, P.S.; Mentree, O.

Journal:

Inorganic Chemistry 53 861-871 (2014)

DOI:

https://dx.doi.org/10.1021/ic402930d

B-IncStrDB ID: uApMeT3RQ5z Entry date: 2022-01-10 Last revision: 2022-01-10

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I

Chemical data

Structural Formula Sum: Bi14.957 Cd5.795 O48 P8 [ Help ]

Formula weight: 4792.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Superspace group name: I4/m(00γ)s0 [ 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	-x2,x1,x3,x4+1/2
4	x2,-x1,x3,x4+1/2
5	-x1,-x2,-x3,-x4
6	x1,x2,-x3,-x4
7	x2,-x1,-x3,-x4+1/2
8	-x2,x1,-x3,-x4+1/2
9	x1+1/2,x2+1/2,x3+1/2,x4
10	-x1+1/2,-x2+1/2,x3+1/2,x4
11	-x2+1/2,x1+1/2,x3+1/2,x4+1/2
12	x2+1/2,-x1+1/2,x3+1/2,x4+1/2
13	-x1+1/2,-x2+1/2,-x3+1/2,-x4
14	x1+1/2,x2+1/2,-x3+1/2,-x4
15	x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2
16	-x2+1/2,x1+1/2,-x3+1/2,-x4+1/2

a: 13.7595(6) Å [ Help ]

b: 13.7595(6) Å [ Help ]

c: 5.6879(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1076.85(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	0.000000	0.000000	0.3984(2)

Z: 1 [ Help ]

Cell measurement temperature: 0 K [ Help ]

μ: 65.143 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: Bruker [ Help ]

Minimum transmission factor: 0.2457 [ Help ]

Maximum transmission factor: 0.7474 [ Help ]

Refinement details

Total nb. of reflections: 3149 [ Help ]

Nb. of observed reflections: 893 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0512 [ Help ]

wR(obs): 0.0667 [ Help ]

R(all): 0.1768 [ Help ]

wR(all): 0.0743 [ Help ]

S(all): 1.65 [ Help ]

S(obs): 2.88 [ Help ]

Nb. of reflections: 3149 [ Help ]

Nb. of parameters: 88 [ Help ]

Number of restraints: 3 [ Help ]

Number of constraints: 10 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0122 [ Help ]

Δ/σ(mean): 0.0021 [ Help ]

Δρ(max): 9.96 e_Å^-3 [ Help ]

Δρ(min): -6.82 e_Å^-3 [ Help ]

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

Extinction coefficient: 4.9(3) [ 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
Bi1	Bi	0.05982(4)	-0.17609(4)	0	Uani	0.02092(19)	8	1	d	.	.	.
Bi2	Bi	0	0	-0.5	Uani	0.0282(3)	2	1	d	.	.	.
Bi3	Bi	0.2558(4)	-0.3928(5)	0	Uani	0.0198(5)	8	0.512(5)	d	.	.	.
Cd3	Cd	0.2703(9)	-0.3833(11)	0	Uani	0.0198(5)	8	0.488(5)	d	.	.	.
Bia	Bi	0	-0.5	0	Uani	0.0813(17)	4	1	d	.	.	.
Cdb	Cd	0	-0.5	0.25	Uani	0.0813(17)	4	1	d	.	.	.
O1	O	0.1278(5)	-0.0645(5)	0.2296(11)	Uani	0.029(3)	16	1	d	.	.	.
P	P	0.1658(5)	-0.6304(5)	0	Uani	0.078(3)	8	1	d	.	.	.
Op1	O	0.2434(9)	-0.5552(9)	0	Uiso	0.0941	8	1	d	.	.	.
Op2	O	0.1047(8)	-0.6275(10)	-0.2149(15)	Uiso	0.0941	16	1	d	.	.	.
Op3	O	0.2126(11)	-0.7270(8)	0	Uiso	0.0941	8	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Bi1	Bi	0.0281(4)	0.0153(3)	0.0194(3)	0.0042(2)	0	0
Bi2	Bi	0.0288(4)	0.0288(4)	0.0271(6)	0	0	0
Bi3	Bi	0.0182(11)	0.0225(9)	0.0188(5)	0.0039(7)	0	0
Cd3	Cd	0.0182(11)	0.0225(9)	0.0188(5)	0.0039(7)	0	0
Bia	Bi	0.0392(14)	0.025(2)	0.179(4)	0.0047(12)	0	0
Cdb	Cd	0.0392(14)	0.025(2)	0.179(4)	0.0047(12)	0	0
O1	O	0.022(4)	0.027(4)	0.037(5)	-0.005(3)	0.012(3)	0.000(3)
P	P	0.088(5)	0.067(4)	0.080(5)	-0.057(4)	0	0

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

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
Bi3	0.512(5)
Cd3	0.488(5)

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

Modulation code	Atom site label	Wave vector code
Bi3o1	Bi3	1
Cd3o1	Cd3	1

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

Modulation code	Cosine coefficient	Sine coefficient
Bi3o1	-0.382(4)	0
Cd3o1	0.382(4)	0

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Bi1x1	Bi1	x	1
Bi1y1	Bi1	y	1
Bi1z1	Bi1	z	1
Bi2x1	Bi2	x	1
Bi2y1	Bi2	y	1
Bi2z1	Bi2	z	1
Bi3x1	Bi3	x	1
Bi3y1	Bi3	y	1
Bi3z1	Bi3	z	1
Cd3x1	Cd3	x	1
Cd3y1	Cd3	y	1
Cd3z1	Cd3	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
Px1	P	x	1
Py1	P	y	1
Pz1	P	z	1
Op1x1	Op1	x	1
Op1y1	Op1	y	1
Op1z1	Op1	z	1
Op2x1	Op2	x	1
Op2y1	Op2	y	1
Op2z1	Op2	z	1
Op3x1	Op3	x	1
Op3y1	Op3	y	1
Op3z1	Op3	z	1

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1x1	0.00095(7)	0
Bi1y1	-0.00010(6)	0
Bi1z1	0	0.00512(17)
Bi2x1	0	0
Bi2y1	0	0
Bi2z1	0	0
Bi3x1	0.0047(4)	0
Bi3y1	-0.0001(5)	0
Bi3z1	0	0.0091(5)
Cd3x1	0.0011(10)	0
Cd3y1	0.0003(11)	0
Cd3z1	0	-0.0098(11)
O1x1	-0.0060(8)	0.0066(7)
O1y1	0.0046(8)	-0.0029(8)
O1z1	-0.0081(18)	0.002(2)
Px1	0.0114(8)	0
Py1	-0.0036(8)	0
Pz1	0	0.0448(18)
Op1x1	0.0002(12)	0
Op1y1	0.0078(12)	0
Op1z1	0	0.018(4)
Op2x1	-0.0044(10)	-0.0127(11)
Op2y1	-0.0014(13)	-0.0067(12)
Op2z1	0.047(2)	0.051(2)
Op3x1	0.0142(17)	0
Op3y1	-0.0021(11)	0
Op3z1	0	0.112(4)

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

Atom site label	Ax	Ay	Az	Center (x0)	Width
Bia	0	0	-0.029(11)	0	0.215(7)
Cdb	0	0	-0.102(7)	0.75	0.472(12)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Bi1U111	Bi1	U11	1
Bi1U221	Bi1	U22	1
Bi1U331	Bi1	U33	1
Bi1U121	Bi1	U12	1
Bi1U131	Bi1	U13	1
Bi1U231	Bi1	U23	1
Bi2U111	Bi2	U11	1
Bi2U221	Bi2	U22	1
Bi2U331	Bi2	U33	1
Bi2U121	Bi2	U12	1
Bi2U131	Bi2	U13	1
Bi2U231	Bi2	U23	1

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1U111	0.0038(6)	0
Bi1U221	-0.0015(6)	0
Bi1U331	-0.0006(6)	0
Bi1U121	0.0001(4)	0
Bi1U131	0	0.0015(5)
Bi1U231	0	0.0001(4)
Bi2U111	-0.0056(10)	0
Bi2U221	0.0056(10)	0
Bi2U331	0	0
Bi2U121	0.0040(10)	0
Bi2U131	0	0
Bi2U231	0	0