B-IncStrDB

(3 + 2)D modulation governs vacancy ordering and oxide-ion transport in γ-type BIMEVOX conductors

Authors:

Yue, Yajun; Qu, Fengjin; Dziegielewska, Aleksandra; Koedtruad, Anucha; Zheng, Qifeng; Kan, Wang Hay; Hull, Stephen; Malys, Marcin; Krynski, Marcin; Krok, Franciszek; Honda, Takashi; Torii, Shuki; Petricek, Vaclav; Abrahams, Isaac; Miao, Ping

Journal:

Journal of Materials Chemistry A 14 17355-17365 (2026)

DOI:

http://dx.doi.org/10.1039/D6TA00458J

B-IncStrDB ID: Yz0X5FUw02Z Entry date: 2025-09-22 Last revision: 2026-05-19

I

Chemical data

Full Name: ? [ Help ]

Structural Formula Sum: Bi2 Cu0.1 O5.35 V0.9 [ Help ]

Formula weight: 560.2 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Space group name (H-M): X4/mmm [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4,x5
2	-x1,-x2,x3,-x4+1/2,-x5+1/2
3	-x2,x1,x3,-x5,x4+1/2
4	x2,-x1,x3,x5+1/2,-x4
5	-x1,x2,-x3,x5+1/2,x4+1/2
6	x1,-x2,-x3,-x5,-x4
7	x2,x1,-x3,x4,-x5+1/2
8	-x2,-x1,-x3,-x4+1/2,x5
9	-x1,-x2,-x3,-x4,-x5
10	x1,x2,-x3,x4+1/2,x5+1/2
11	x2,-x1,-x3,x5,-x4+1/2
12	-x2,x1,-x3,-x5+1/2,x4
13	x1,-x2,x3,-x5+1/2,-x4+1/2
14	-x1,x2,x3,x5,x4
15	-x2,-x1,x3,-x4,x5+1/2
16	x2,x1,x3,x4+1/2,-x5
17	x1+1/2,x2+1/2,x3+1/2,x4+1/2,x5+1/2
18	-x1+1/2,-x2+1/2,x3+1/2,-x4,-x5
19	-x2+1/2,x1+1/2,x3+1/2,-x5+1/2,x4
20	x2+1/2,-x1+1/2,x3+1/2,x5,-x4+1/2
21	-x1+1/2,x2+1/2,-x3+1/2,x5,x4
22	x1+1/2,-x2+1/2,-x3+1/2,-x5+1/2,-x4+1/2
23	x2+1/2,x1+1/2,-x3+1/2,x4+1/2,-x5
24	-x2+1/2,-x1+1/2,-x3+1/2,-x4,x5+1/2
25	-x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-x5+1/2
26	x1+1/2,x2+1/2,-x3+1/2,x4,x5
27	x2+1/2,-x1+1/2,-x3+1/2,x5+1/2,-x4
28	-x2+1/2,x1+1/2,-x3+1/2,-x5,x4+1/2
29	x1+1/2,-x2+1/2,x3+1/2,-x5,-x4
30	-x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2
31	-x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5
32	x2+1/2,x1+1/2,x3+1/2,x4,-x5+1/2

a: 3.92370(15) Å [ Help ]

b: 3.92370(15) Å [ Help ]

c: 15.4019(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 237.119(17) Å³ [ Help ]

Z: 2 [ Help ]

Modulation dimension: 2 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.364450	0.364450	0.000000
2	-0.364450	0.364450	0.000000

Cell determination reflection Nb.: 3358 [ Help ]

θ(min) for cell determination: 5.25 ° [ Help ]

θ(max) for cell determination: 29.79 ° [ Help ]

Cell measurement temperature: 288 K [ Help ]

μ: 78.142 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.045 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 1874 [ Help ]

Nb. of observed reflections: 1277 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0609 [ Help ]

wR(obs): 0.1976 [ Help ]

R(all): 0.0875 [ Help ]

wR(all): 0.2263 [ Help ]

S(all): 1.5306 [ Help ]

S(obs): 1.6370 [ Help ]

Nb. of reflections: 1874 [ Help ]

Nb. of parameters: 134 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 27 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.094474P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Δ/σ(max): 0.0356 [ Help ]

Δ/σ(mean): 0.0082 [ Help ]

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

Extinction coefficient: 380(80) [ 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	0.5	0.5	0.33147(12)	Uani	0.0323(4)	4	1	d	.	.	.
Cu1	Cu	0	0	0.5	Uani	0.0449(15)	2	0.9	d	.	.	.
V1	V	0	0	0.5	Uani	0.0449(15)	2	0.1	d	.	.	.
O1	O	0.5	0	0.25	Uani	0.026(2)	4	1	d	.	.	.
O2	O	0	0.5	0.444(3)	Uani	0.080(8)	8	0.5	d	.	.	.
O3	O	0	0	0.4043(16)	Uani	0.080(6)	4	0.5	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33
Bi1	Bi	0.0369(6)	0.0369(6)	0.0232(7)
Cu1	Cu	0.059(3)	0.059(3)	0.017(2)
V1	V	0.059(3)	0.059(3)	0.017(2)
O1	O	0.018(3)	0.018(3)	0.044(6)
O2	O	0.061(12)	0.109(15)	0.071(13)
O3	O	0.107(11)	0.107(11)	0.027(9)

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	q_2
1	1	0
2	0	1
3	1	1
4	1	-1
5	2	1
6	1	-2
7	1	2
8	-2	1
9	2	0
10	0	2

Average occupancy: (Show/hide table) [ Help ]

Atom site label	Occupancy
Cu1	0.9
V1	0.1
O2	0.5
O3	0.5

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

Modulation code	Atom site label	Wave vector code
Bi1_1	Bi1	1
Bi1_2	Bi1	2
Bi1_3	Bi1	3
Bi1_4	Bi1	4
Bi1_5	Bi1	5
Bi1_6	Bi1	6
Bi1_7	Bi1	7
Bi1_8	Bi1	8
Bi1_9	Bi1	9
Bi1_10	Bi1	10
Cu1_1	Cu1	1
Cu1_2	Cu1	2
Cu1_3	Cu1	3
Cu1_4	Cu1	4
Cu1_5	Cu1	5
Cu1_6	Cu1	6
Cu1_7	Cu1	7
Cu1_8	Cu1	8
Cu1_9	Cu1	9
Cu1_10	Cu1	10
V1_1	V1	1
V1_2	V1	2
V1_3	V1	3
V1_4	V1	4
V1_5	V1	5
V1_6	V1	6
V1_7	V1	7
V1_8	V1	8
V1_9	V1	9
V1_10	V1	10
O1_1	O1	1
O1_2	O1	2
O1_3	O1	3
O1_4	O1	4
O1_5	O1	5
O1_6	O1	6
O1_7	O1	7
O1_8	O1	8
O1_9	O1	9
O1_10	O1	10
O2_1	O2	1
O2_2	O2	2
O2_3	O2	3
O2_4	O2	4
O2_5	O2	5
O2_6	O2	6
O2_7	O2	7
O2_8	O2	8
O2_9	O2	9
O2_10	O2	10
O3_1	O3	1
O3_2	O3	2
O3_3	O3	3
O3_4	O3	4
O3_5	O3	5
O3_6	O3	6
O3_7	O3	7
O3_8	O3	8
O3_9	O3	9
O3_10	O3	10

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1_1	0	0
Bi1_2	0	0
Bi1_3	0	0
Bi1_4	0	0
Bi1_5	0	0
Bi1_6	0	0
Bi1_7	0	0
Bi1_8	0	0
Bi1_9	0	0
Bi1_10	0	0
Cu1_1	0	0
Cu1_2	0	0
Cu1_3	-0.29(3)	0
Cu1_4	0.29(3)	0
Cu1_5	0	0
Cu1_6	0	0
Cu1_7	0	0
Cu1_8	0	0
Cu1_9	-0.16(2)	0
Cu1_10	-0.16(2)	0
V1_1	0	0
V1_2	0	0
V1_3	0.29(3)	0
V1_4	-0.29(3)	0
V1_5	0	0
V1_6	0	0
V1_7	0	0
V1_8	0	0
V1_9	0.16(2)	0
V1_10	0.16(2)	0
O1_1	0	0
O1_2	0	0
O1_3	0	0
O1_4	0	0
O1_5	0	0
O1_6	0	0
O1_7	0	0
O1_8	0	0
O1_9	0	0
O1_10	0	0
O2_1	0	-0.129(12)
O2_2	0	-0.129(12)
O2_3	0.07(2)	0
O2_4	0.05(2)	0
O2_5	0	-0.021(13)
O2_6	0	-0.173(16)
O2_7	0	-0.021(13)
O2_8	0	-0.173(16)
O2_9	0.016(11)	0
O2_10	0.016(11)	0
O3_1	0	0
O3_2	0	0
O3_3	0.045(19)	0
O3_4	-0.045(19)	0
O3_5	0	-0.131(13)
O3_6	0	0.131(13)
O3_7	0	-0.131(13)
O3_8	0	0.131(13)
O3_9	-0.005(18)	0
O3_10	-0.005(18)	0

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Bi1_x_1	Bi1	x	1
Bi1_y_1	Bi1	y	1
Bi1_z_1	Bi1	z	1
Bi1_x_2	Bi1	x	2
Bi1_y_2	Bi1	y	2
Bi1_z_2	Bi1	z	2
Bi1_x_3	Bi1	x	3
Bi1_y_3	Bi1	y	3
Bi1_z_3	Bi1	z	3
Bi1_x_4	Bi1	x	4
Bi1_y_4	Bi1	y	4
Bi1_z_4	Bi1	z	4
Bi1_x_5	Bi1	x	5
Bi1_y_5	Bi1	y	5
Bi1_z_5	Bi1	z	5
Bi1_x_6	Bi1	x	6
Bi1_y_6	Bi1	y	6
Bi1_z_6	Bi1	z	6
Bi1_x_7	Bi1	x	7
Bi1_y_7	Bi1	y	7
Bi1_z_7	Bi1	z	7
Bi1_x_8	Bi1	x	8
Bi1_y_8	Bi1	y	8
Bi1_z_8	Bi1	z	8
Bi1_x_9	Bi1	x	9
Bi1_y_9	Bi1	y	9
Bi1_z_9	Bi1	z	9
Bi1_x_10	Bi1	x	10
Bi1_y_10	Bi1	y	10
Bi1_z_10	Bi1	z	10
Cu1_x_1	Cu1	x	1
Cu1_y_1	Cu1	y	1
Cu1_z_1	Cu1	z	1
Cu1_x_2	Cu1	x	2
Cu1_y_2	Cu1	y	2
Cu1_z_2	Cu1	z	2
Cu1_x_3	Cu1	x	3
Cu1_y_3	Cu1	y	3
Cu1_z_3	Cu1	z	3
Cu1_x_4	Cu1	x	4
Cu1_y_4	Cu1	y	4
Cu1_z_4	Cu1	z	4
Cu1_x_5	Cu1	x	5
Cu1_y_5	Cu1	y	5
Cu1_z_5	Cu1	z	5
Cu1_x_6	Cu1	x	6
Cu1_y_6	Cu1	y	6
Cu1_z_6	Cu1	z	6
Cu1_x_7	Cu1	x	7
Cu1_y_7	Cu1	y	7
Cu1_z_7	Cu1	z	7
Cu1_x_8	Cu1	x	8
Cu1_y_8	Cu1	y	8
Cu1_z_8	Cu1	z	8
Cu1_x_9	Cu1	x	9
Cu1_y_9	Cu1	y	9
Cu1_z_9	Cu1	z	9
Cu1_x_10	Cu1	x	10
Cu1_y_10	Cu1	y	10
Cu1_z_10	Cu1	z	10
V1_x_1	V1	x	1
V1_y_1	V1	y	1
V1_z_1	V1	z	1
V1_x_2	V1	x	2
V1_y_2	V1	y	2
V1_z_2	V1	z	2
V1_x_3	V1	x	3
V1_y_3	V1	y	3
V1_z_3	V1	z	3
V1_x_4	V1	x	4
V1_y_4	V1	y	4
V1_z_4	V1	z	4
V1_x_5	V1	x	5
V1_y_5	V1	y	5
V1_z_5	V1	z	5
V1_x_6	V1	x	6
V1_y_6	V1	y	6
V1_z_6	V1	z	6
V1_x_7	V1	x	7
V1_y_7	V1	y	7
V1_z_7	V1	z	7
V1_x_8	V1	x	8
V1_y_8	V1	y	8
V1_z_8	V1	z	8
V1_x_9	V1	x	9
V1_y_9	V1	y	9
V1_z_9	V1	z	9
V1_x_10	V1	x	10
V1_y_10	V1	y	10
V1_z_10	V1	z	10
O1_x_1	O1	x	1
O1_y_1	O1	y	1
O1_z_1	O1	z	1
O1_x_2	O1	x	2
O1_y_2	O1	y	2
O1_z_2	O1	z	2
O1_x_3	O1	x	3
O1_y_3	O1	y	3
O1_z_3	O1	z	3
O1_x_4	O1	x	4
O1_y_4	O1	y	4
O1_z_4	O1	z	4
O1_x_5	O1	x	5
O1_y_5	O1	y	5
O1_z_5	O1	z	5
O1_x_6	O1	x	6
O1_y_6	O1	y	6
O1_z_6	O1	z	6
O1_x_7	O1	x	7
O1_y_7	O1	y	7
O1_z_7	O1	z	7
O1_x_8	O1	x	8
O1_y_8	O1	y	8
O1_z_8	O1	z	8
O1_x_9	O1	x	9
O1_y_9	O1	y	9
O1_z_9	O1	z	9
O1_x_10	O1	x	10
O1_y_10	O1	y	10
O1_z_10	O1	z	10
O2_x_1	O2	x	1
O2_y_1	O2	y	1
O2_z_1	O2	z	1
O2_x_2	O2	x	2
O2_y_2	O2	y	2
O2_z_2	O2	z	2
O2_x_3	O2	x	3
O2_y_3	O2	y	3
O2_z_3	O2	z	3
O2_x_4	O2	x	4
O2_y_4	O2	y	4
O2_z_4	O2	z	4
O2_x_5	O2	x	5
O2_y_5	O2	y	5
O2_z_5	O2	z	5
O2_x_6	O2	x	6
O2_y_6	O2	y	6
O2_z_6	O2	z	6
O2_x_7	O2	x	7
O2_y_7	O2	y	7
O2_z_7	O2	z	7
O2_x_8	O2	x	8
O2_y_8	O2	y	8
O2_z_8	O2	z	8
O2_x_9	O2	x	9
O2_y_9	O2	y	9
O2_z_9	O2	z	9
O2_x_10	O2	x	10
O2_y_10	O2	y	10
O2_z_10	O2	z	10
O3_x_1	O3	x	1
O3_y_1	O3	y	1
O3_z_1	O3	z	1
O3_x_2	O3	x	2
O3_y_2	O3	y	2
O3_z_2	O3	z	2
O3_x_3	O3	x	3
O3_y_3	O3	y	3
O3_z_3	O3	z	3
O3_x_4	O3	x	4
O3_y_4	O3	y	4
O3_z_4	O3	z	4
O3_x_5	O3	x	5
O3_y_5	O3	y	5
O3_z_5	O3	z	5
O3_x_6	O3	x	6
O3_y_6	O3	y	6
O3_z_6	O3	z	6
O3_x_7	O3	x	7
O3_y_7	O3	y	7
O3_z_7	O3	z	7
O3_x_8	O3	x	8
O3_y_8	O3	y	8
O3_z_8	O3	z	8
O3_x_9	O3	x	9
O3_y_9	O3	y	9
O3_z_9	O3	z	9
O3_x_10	O3	x	10
O3_y_10	O3	y	10
O3_z_10	O3	z	10

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1_x_1	0.00366(12)	0
Bi1_y_1	-0.00366(12)	0
Bi1_z_1	0	0
Bi1_x_2	-0.00366(12)	0
Bi1_y_2	-0.00366(12)	0
Bi1_z_2	0	0
Bi1_x_3	0	0
Bi1_y_3	0	0.0124(3)
Bi1_z_3	-0.00236(6)	0
Bi1_x_4	0	-0.0124(3)
Bi1_y_4	0	0
Bi1_z_4	0.00236(6)	0
Bi1_x_5	0.00519(14)	0
Bi1_y_5	0.00203(12)	0
Bi1_z_5	0	-0.00116(3)
Bi1_x_6	-0.00203(12)	0
Bi1_y_6	0.00519(14)	0
Bi1_z_6	0	0.00116(3)
Bi1_x_7	-0.00519(14)	0
Bi1_y_7	0.00203(12)	0
Bi1_z_7	0	-0.00116(3)
Bi1_x_8	0.00203(12)	0
Bi1_y_8	0.00519(14)	0
Bi1_z_8	0	0.00116(3)
Bi1_x_9	0	0.00015(12)
Bi1_y_9	0	0.00015(12)
Bi1_z_9	-0.00024(4)	0
Bi1_x_10	0	-0.00015(12)
Bi1_y_10	0	0.00015(12)
Bi1_z_10	-0.00024(4)	0
Cu1_x_1	0	0
Cu1_y_1	0	0
Cu1_z_1	0	0
Cu1_x_2	0	0
Cu1_y_2	0	0
Cu1_z_2	0	0
Cu1_x_3	0	0
Cu1_y_3	0	-0.0206(11)
Cu1_z_3	0	0
Cu1_x_4	0	0.0206(11)
Cu1_y_4	0	0
Cu1_z_4	0	0
Cu1_x_5	0	0
Cu1_y_5	0	0
Cu1_z_5	0	-0.00048(12)
Cu1_x_6	0	0
Cu1_y_6	0	0
Cu1_z_6	0	0.00048(12)
Cu1_x_7	0	0
Cu1_y_7	0	0
Cu1_z_7	0	-0.00048(12)
Cu1_x_8	0	0
Cu1_y_8	0	0
Cu1_z_8	0	0.00048(12)
Cu1_x_9	0	-0.0015(6)
Cu1_y_9	0	-0.0015(6)
Cu1_z_9	0	0
Cu1_x_10	0	0.0015(6)
Cu1_y_10	0	-0.0015(6)
Cu1_z_10	0	0
V1_x_1	0	0
V1_y_1	0	0
V1_z_1	0	0
V1_x_2	0	0
V1_y_2	0	0
V1_z_2	0	0
V1_x_3	0	0
V1_y_3	0	-0.0206(11)
V1_z_3	0	0
V1_x_4	0	0.0206(11)
V1_y_4	0	0
V1_z_4	0	0
V1_x_5	0	0
V1_y_5	0	0
V1_z_5	0	-0.00048(12)
V1_x_6	0	0
V1_y_6	0	0
V1_z_6	0	0.00048(12)
V1_x_7	0	0
V1_y_7	0	0
V1_z_7	0	-0.00048(12)
V1_x_8	0	0
V1_y_8	0	0
V1_z_8	0	0.00048(12)
V1_x_9	0	-0.0015(6)
V1_y_9	0	-0.0015(6)
V1_z_9	0	0
V1_x_10	0	0.0015(6)
V1_y_10	0	-0.0015(6)
V1_z_10	0	0
O1_x_1	-0.0082(9)	0
O1_y_1	0.0082(9)	0
O1_z_1	0	-0.0009(4)
O1_x_2	0.0082(9)	0
O1_y_2	0.0082(9)	0
O1_z_2	0	-0.0009(4)
O1_x_3	0	0
O1_y_3	0	0.0065(13)
O1_z_3	0.0020(4)	0
O1_x_4	0	-0.0065(13)
O1_y_4	0	0
O1_z_4	0.0020(4)	0
O1_x_5	-0.0028(8)	0
O1_y_5	-0.0002(8)	0
O1_z_5	0	0.0037(3)
O1_x_6	0.0002(8)	0
O1_y_6	-0.0028(8)	0
O1_z_6	0	0.0037(3)
O1_x_7	0.0028(8)	0
O1_y_7	-0.0002(8)	0
O1_z_7	0	0.0037(3)
O1_x_8	-0.0002(8)	0
O1_y_8	-0.0028(8)	0
O1_z_8	0	0.0037(3)
O1_x_9	0	-0.0027(7)
O1_y_9	0	-0.0027(7)
O1_z_9	0	0
O1_x_10	0	0.0027(7)
O1_y_10	0	-0.0027(7)
O1_z_10	0	0
O2_x_1	-0.016(7)	0
O2_y_1	-0.041(5)	0
O2_z_1	0	-0.0084(19)
O2_x_2	0.016(7)	0
O2_y_2	-0.041(5)	0
O2_z_2	0	-0.0084(19)
O2_x_3	0	0
O2_y_3	0	-0.068(11)
O2_z_3	0.013(3)	0
O2_x_4	0	0.015(8)
O2_y_4	0	0
O2_z_4	0.0005(18)	0
O2_x_5	0.013(4)	0
O2_y_5	0.013(4)	0
O2_z_5	0	0.0015(11)
O2_x_6	0.005(4)	0
O2_y_6	0.048(6)	0
O2_z_6	0	-0.012(3)
O2_x_7	-0.013(4)	0
O2_y_7	0.013(4)	0
O2_z_7	0	0.0015(11)
O2_x_8	-0.005(4)	0
O2_y_8	0.048(6)	0
O2_z_8	0	-0.012(3)
O2_x_9	0	-0.003(5)
O2_y_9	0	0.006(5)
O2_z_9	-0.0011(10)	0
O2_x_10	0	0.003(5)
O2_y_10	0	0.006(5)
O2_z_10	-0.0011(10)	0
O3_x_1	-0.062(6)	0
O3_y_1	0.062(6)	0
O3_z_1	0	0
O3_x_2	0.062(6)	0
O3_y_2	0.062(6)	0
O3_z_2	0	0
O3_x_3	0	0
O3_y_3	0	0.032(7)
O3_z_3	-0.0005(12)	0
O3_x_4	0	-0.032(7)
O3_y_4	0	0
O3_z_4	0.0005(12)	0
O3_x_5	-0.031(4)	0
O3_y_5	-0.015(5)	0
O3_z_5	0	0.0052(12)
O3_x_6	0.015(5)	0
O3_y_6	-0.031(4)	0
O3_z_6	0	-0.0052(12)
O3_x_7	0.031(4)	0
O3_y_7	-0.015(5)	0
O3_z_7	0	0.0052(12)
O3_x_8	-0.015(5)	0
O3_y_8	-0.031(4)	0
O3_z_8	0	-0.0052(12)
O3_x_9	0	0.029(5)
O3_y_9	0	0.029(5)
O3_z_9	0.0034(11)	0
O3_x_10	0	-0.029(5)
O3_y_10	0	0.029(5)
O3_z_10	0.0034(11)	0

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

Modulation code	Atom site label	Tensor element	Wave vector code
Bi1_U11_1	Bi1	U11	1
Bi1_U22_1	Bi1	U22	1
Bi1_U33_1	Bi1	U33	1
Bi1_U12_1	Bi1	U12	1
Bi1_U13_1	Bi1	U13	1
Bi1_U23_1	Bi1	U23	1
Bi1_U11_2	Bi1	U11	2
Bi1_U22_2	Bi1	U22	2
Bi1_U33_2	Bi1	U33	2
Bi1_U12_2	Bi1	U12	2
Bi1_U13_2	Bi1	U13	2
Bi1_U23_2	Bi1	U23	2
Bi1_U11_3	Bi1	U11	3
Bi1_U22_3	Bi1	U22	3
Bi1_U33_3	Bi1	U33	3
Bi1_U12_3	Bi1	U12	3
Bi1_U13_3	Bi1	U13	3
Bi1_U23_3	Bi1	U23	3
Bi1_U11_4	Bi1	U11	4
Bi1_U22_4	Bi1	U22	4
Bi1_U33_4	Bi1	U33	4
Bi1_U12_4	Bi1	U12	4
Bi1_U13_4	Bi1	U13	4
Bi1_U23_4	Bi1	U23	4
Bi1_U11_5	Bi1	U11	5
Bi1_U22_5	Bi1	U22	5
Bi1_U33_5	Bi1	U33	5
Bi1_U12_5	Bi1	U12	5
Bi1_U13_5	Bi1	U13	5
Bi1_U23_5	Bi1	U23	5
Bi1_U11_6	Bi1	U11	6
Bi1_U22_6	Bi1	U22	6
Bi1_U33_6	Bi1	U33	6
Bi1_U12_6	Bi1	U12	6
Bi1_U13_6	Bi1	U13	6
Bi1_U23_6	Bi1	U23	6
Bi1_U11_7	Bi1	U11	7
Bi1_U22_7	Bi1	U22	7
Bi1_U33_7	Bi1	U33	7
Bi1_U12_7	Bi1	U12	7
Bi1_U13_7	Bi1	U13	7
Bi1_U23_7	Bi1	U23	7
Bi1_U11_8	Bi1	U11	8
Bi1_U22_8	Bi1	U22	8
Bi1_U33_8	Bi1	U33	8
Bi1_U12_8	Bi1	U12	8
Bi1_U13_8	Bi1	U13	8
Bi1_U23_8	Bi1	U23	8
Bi1_U11_9	Bi1	U11	9
Bi1_U22_9	Bi1	U22	9
Bi1_U33_9	Bi1	U33	9
Bi1_U12_9	Bi1	U12	9
Bi1_U13_9	Bi1	U13	9
Bi1_U23_9	Bi1	U23	9
Bi1_U11_10	Bi1	U11	10
Bi1_U22_10	Bi1	U22	10
Bi1_U33_10	Bi1	U33	10
Bi1_U12_10	Bi1	U12	10
Bi1_U13_10	Bi1	U13	10
Bi1_U23_10	Bi1	U23	10
Cu1_U11_1	Cu1	U11	1
Cu1_U22_1	Cu1	U22	1
Cu1_U33_1	Cu1	U33	1
Cu1_U12_1	Cu1	U12	1
Cu1_U13_1	Cu1	U13	1
Cu1_U23_1	Cu1	U23	1
Cu1_U11_2	Cu1	U11	2
Cu1_U22_2	Cu1	U22	2
Cu1_U33_2	Cu1	U33	2
Cu1_U12_2	Cu1	U12	2
Cu1_U13_2	Cu1	U13	2
Cu1_U23_2	Cu1	U23	2
Cu1_U11_3	Cu1	U11	3
Cu1_U22_3	Cu1	U22	3
Cu1_U33_3	Cu1	U33	3
Cu1_U12_3	Cu1	U12	3
Cu1_U13_3	Cu1	U13	3
Cu1_U23_3	Cu1	U23	3
Cu1_U11_4	Cu1	U11	4
Cu1_U22_4	Cu1	U22	4
Cu1_U33_4	Cu1	U33	4
Cu1_U12_4	Cu1	U12	4
Cu1_U13_4	Cu1	U13	4
Cu1_U23_4	Cu1	U23	4
Cu1_U11_5	Cu1	U11	5
Cu1_U22_5	Cu1	U22	5
Cu1_U33_5	Cu1	U33	5
Cu1_U12_5	Cu1	U12	5
Cu1_U13_5	Cu1	U13	5
Cu1_U23_5	Cu1	U23	5
Cu1_U11_6	Cu1	U11	6
Cu1_U22_6	Cu1	U22	6
Cu1_U33_6	Cu1	U33	6
Cu1_U12_6	Cu1	U12	6
Cu1_U13_6	Cu1	U13	6
Cu1_U23_6	Cu1	U23	6
Cu1_U11_7	Cu1	U11	7
Cu1_U22_7	Cu1	U22	7
Cu1_U33_7	Cu1	U33	7
Cu1_U12_7	Cu1	U12	7
Cu1_U13_7	Cu1	U13	7
Cu1_U23_7	Cu1	U23	7
Cu1_U11_8	Cu1	U11	8
Cu1_U22_8	Cu1	U22	8
Cu1_U33_8	Cu1	U33	8
Cu1_U12_8	Cu1	U12	8
Cu1_U13_8	Cu1	U13	8
Cu1_U23_8	Cu1	U23	8
Cu1_U11_9	Cu1	U11	9
Cu1_U22_9	Cu1	U22	9
Cu1_U33_9	Cu1	U33	9
Cu1_U12_9	Cu1	U12	9
Cu1_U13_9	Cu1	U13	9
Cu1_U23_9	Cu1	U23	9
Cu1_U11_10	Cu1	U11	10
Cu1_U22_10	Cu1	U22	10
Cu1_U33_10	Cu1	U33	10
Cu1_U12_10	Cu1	U12	10
Cu1_U13_10	Cu1	U13	10
Cu1_U23_10	Cu1	U23	10
V1_U11_1	V1	U11	1
V1_U22_1	V1	U22	1
V1_U33_1	V1	U33	1
V1_U12_1	V1	U12	1
V1_U13_1	V1	U13	1
V1_U23_1	V1	U23	1
V1_U11_2	V1	U11	2
V1_U22_2	V1	U22	2
V1_U33_2	V1	U33	2
V1_U12_2	V1	U12	2
V1_U13_2	V1	U13	2
V1_U23_2	V1	U23	2
V1_U11_3	V1	U11	3
V1_U22_3	V1	U22	3
V1_U33_3	V1	U33	3
V1_U12_3	V1	U12	3
V1_U13_3	V1	U13	3
V1_U23_3	V1	U23	3
V1_U11_4	V1	U11	4
V1_U22_4	V1	U22	4
V1_U33_4	V1	U33	4
V1_U12_4	V1	U12	4
V1_U13_4	V1	U13	4
V1_U23_4	V1	U23	4
V1_U11_5	V1	U11	5
V1_U22_5	V1	U22	5
V1_U33_5	V1	U33	5
V1_U12_5	V1	U12	5
V1_U13_5	V1	U13	5
V1_U23_5	V1	U23	5
V1_U11_6	V1	U11	6
V1_U22_6	V1	U22	6
V1_U33_6	V1	U33	6
V1_U12_6	V1	U12	6
V1_U13_6	V1	U13	6
V1_U23_6	V1	U23	6
V1_U11_7	V1	U11	7
V1_U22_7	V1	U22	7
V1_U33_7	V1	U33	7
V1_U12_7	V1	U12	7
V1_U13_7	V1	U13	7
V1_U23_7	V1	U23	7
V1_U11_8	V1	U11	8
V1_U22_8	V1	U22	8
V1_U33_8	V1	U33	8
V1_U12_8	V1	U12	8
V1_U13_8	V1	U13	8
V1_U23_8	V1	U23	8
V1_U11_9	V1	U11	9
V1_U22_9	V1	U22	9
V1_U33_9	V1	U33	9
V1_U12_9	V1	U12	9
V1_U13_9	V1	U13	9
V1_U23_9	V1	U23	9
V1_U11_10	V1	U11	10
V1_U22_10	V1	U22	10
V1_U33_10	V1	U33	10
V1_U12_10	V1	U12	10
V1_U13_10	V1	U13	10
V1_U23_10	V1	U23	10

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1_U11_1	0	0.00290(17)
Bi1_U22_1	0	-0.00290(17)
Bi1_U33_1	0	0
Bi1_U12_1	0	0
Bi1_U13_1	0.00136(10)	0
Bi1_U23_1	-0.00136(10)	0
Bi1_U11_2	0	0.00290(17)
Bi1_U22_2	0	-0.00290(17)
Bi1_U33_2	0	0
Bi1_U12_2	0	0
Bi1_U13_2	-0.00136(10)	0
Bi1_U23_2	-0.00136(10)	0
Bi1_U11_3	0.00506(15)	0
Bi1_U22_3	-0.00059(16)	0
Bi1_U33_3	0.00029(17)	0
Bi1_U12_3	0	0
Bi1_U13_3	0	0
Bi1_U23_3	0	0.00453(15)
Bi1_U11_4	0.00059(16)	0
Bi1_U22_4	-0.00506(15)	0
Bi1_U33_4	-0.00029(17)	0
Bi1_U12_4	0	0
Bi1_U13_4	0	-0.00453(15)
Bi1_U23_4	0	0
Bi1_U11_5	0	-0.00511(13)
Bi1_U22_5	0	0.00704(13)
Bi1_U33_5	0	0.00240(12)
Bi1_U12_5	0	-0.00162(8)
Bi1_U13_5	0.00315(9)	0
Bi1_U23_5	-0.00190(8)	0
Bi1_U11_6	0	-0.00704(13)
Bi1_U22_6	0	0.00511(13)
Bi1_U33_6	0	-0.00240(12)
Bi1_U12_6	0	-0.00162(8)
Bi1_U13_6	0.00190(8)	0
Bi1_U23_6	0.00315(9)	0
Bi1_U11_7	0	-0.00511(13)
Bi1_U22_7	0	0.00704(13)
Bi1_U33_7	0	0.00240(12)
Bi1_U12_7	0	0.00162(8)
Bi1_U13_7	-0.00315(9)	0
Bi1_U23_7	-0.00190(8)	0
Bi1_U11_8	0	-0.00704(13)
Bi1_U22_8	0	0.00511(13)
Bi1_U33_8	0	-0.00240(12)
Bi1_U12_8	0	0.00162(8)
Bi1_U13_8	-0.00190(8)	0
Bi1_U23_8	0.00315(9)	0
Bi1_U11_9	-0.00793(13)	0
Bi1_U22_9	-0.00793(13)	0
Bi1_U33_9	-0.00160(14)	0
Bi1_U12_9	0.00397(13)	0
Bi1_U13_9	0	0.00102(9)
Bi1_U23_9	0	0.00102(9)
Bi1_U11_10	-0.00793(13)	0
Bi1_U22_10	-0.00793(13)	0
Bi1_U33_10	-0.00160(14)	0
Bi1_U12_10	-0.00397(13)	0
Bi1_U13_10	0	-0.00102(9)
Bi1_U23_10	0	0.00102(9)
Cu1_U11_1	0	0
Cu1_U22_1	0	0
Cu1_U33_1	0	0
Cu1_U12_1	0	0
Cu1_U13_1	0.0000(5)	0
Cu1_U23_1	0.0000(5)	0
Cu1_U11_2	0	0
Cu1_U22_2	0	0
Cu1_U33_2	0	0
Cu1_U12_2	0	0
Cu1_U13_2	0.0000(5)	0
Cu1_U23_2	0.0000(5)	0
Cu1_U11_3	0.0125(15)	0
Cu1_U22_3	0.0122(16)	0
Cu1_U33_3	-0.0015(8)	0
Cu1_U12_3	0	0
Cu1_U13_3	0	0
Cu1_U23_3	0	0
Cu1_U11_4	-0.0122(16)	0
Cu1_U22_4	-0.0125(15)	0
Cu1_U33_4	0.0015(8)	0
Cu1_U12_4	0	0
Cu1_U13_4	0	0
Cu1_U23_4	0	0
Cu1_U11_5	0	0
Cu1_U22_5	0	0
Cu1_U33_5	0	0
Cu1_U12_5	0	0
Cu1_U13_5	-0.0016(5)	0
Cu1_U23_5	0.0008(4)	0
Cu1_U11_6	0	0
Cu1_U22_6	0	0
Cu1_U33_6	0	0
Cu1_U12_6	0	0
Cu1_U13_6	-0.0008(4)	0
Cu1_U23_6	-0.0016(5)	0
Cu1_U11_7	0	0
Cu1_U22_7	0	0
Cu1_U33_7	0	0
Cu1_U12_7	0	0
Cu1_U13_7	0.0016(5)	0
Cu1_U23_7	0.0008(4)	0
Cu1_U11_8	0	0
Cu1_U22_8	0	0
Cu1_U33_8	0	0
Cu1_U12_8	0	0
Cu1_U13_8	0.0008(4)	0
Cu1_U23_8	-0.0016(5)	0
Cu1_U11_9	0.0004(8)	0
Cu1_U22_9	0.0004(8)	0
Cu1_U33_9	0.0001(8)	0
Cu1_U12_9	0.0030(7)	0
Cu1_U13_9	0	0
Cu1_U23_9	0	0
Cu1_U11_10	0.0004(8)	0
Cu1_U22_10	0.0004(8)	0
Cu1_U33_10	0.0001(8)	0
Cu1_U12_10	-0.0030(7)	0
Cu1_U13_10	0	0
Cu1_U23_10	0	0
V1_U11_1	0	0
V1_U22_1	0	0
V1_U33_1	0	0
V1_U12_1	0	0
V1_U13_1	0.0000(5)	0
V1_U23_1	0.0000(5)	0
V1_U11_2	0	0
V1_U22_2	0	0
V1_U33_2	0	0
V1_U12_2	0	0
V1_U13_2	0.0000(5)	0
V1_U23_2	0.0000(5)	0
V1_U11_3	0.0125(15)	0
V1_U22_3	0.0122(16)	0
V1_U33_3	-0.0015(8)	0
V1_U12_3	0	0
V1_U13_3	0	0
V1_U23_3	0	0
V1_U11_4	-0.0122(16)	0
V1_U22_4	-0.0125(15)	0
V1_U33_4	0.0015(8)	0
V1_U12_4	0	0
V1_U13_4	0	0
V1_U23_4	0	0
V1_U11_5	0	0
V1_U22_5	0	0
V1_U33_5	0	0
V1_U12_5	0	0
V1_U13_5	-0.0016(5)	0
V1_U23_5	0.0008(4)	0
V1_U11_6	0	0
V1_U22_6	0	0
V1_U33_6	0	0
V1_U12_6	0	0
V1_U13_6	-0.0008(4)	0
V1_U23_6	-0.0016(5)	0
V1_U11_7	0	0
V1_U22_7	0	0
V1_U33_7	0	0
V1_U12_7	0	0
V1_U13_7	0.0016(5)	0
V1_U23_7	0.0008(4)	0
V1_U11_8	0	0
V1_U22_8	0	0
V1_U33_8	0	0
V1_U12_8	0	0
V1_U13_8	0.0008(4)	0
V1_U23_8	-0.0016(5)	0
V1_U11_9	0.0004(8)	0
V1_U22_9	0.0004(8)	0
V1_U33_9	0.0001(8)	0
V1_U12_9	0.0030(7)	0
V1_U13_9	0	0
V1_U23_9	0	0
V1_U11_10	0.0004(8)	0
V1_U22_10	0.0004(8)	0
V1_U33_10	0.0001(8)	0
V1_U12_10	-0.0030(7)	0
V1_U13_10	0	0
V1_U23_10	0	0