B-IncStrDB

New insight on bismuth cuprates with incommensurate modulated structures.

Authors:

Mironov, Andrei; Petricek, Vaclav; Khasanova, Nellie; Antipov, Evgenie

Journal:

Acta Crystallographica, Section B 72 395-403 (2016)

DOI:

https://doi.org/10.1107/S2052520616005643

B-IncStrDB ID: 11772EV1Tdj Entry date: 2016-05-30 Last revision: 2021-12-12

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I

Chemical data

Common Name: bismuth strontium copper oxide [ Help ]

Structural Formula: Bi2.27 Sr1.73 Cu1 O6.18 [ Help ]

Structural Formula Sum: Bi2.27 Cu1 O6.18 Sr1.73 [ Help ]

Formula weight: 788.5 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: A2/a(α0γ)00 [ Help ]

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

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	1/2-x1,x2,-x3,-x4
3	-x1,-x2,-x3,-x4
4	1/2+x1,-x2,x3,x4
5	x1,1/2+x2,1/2+x3,x4
6	1/2-x1,1/2+x2,1/2-x3,-x4
7	-x1,1/2-x2,1/2-x3,-x4
8	1/2+x1,1/2-x2,1/2+x3,x4

a: 5.3869(5) Å [ Help ]

b: 5.3874(4) Å [ Help ]

c: 24.579(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90.010(10) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 713.32(12) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.21050	0.00000	0.53800

Z: 4 [ Help ]

μ: 71.577 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 7115 [ Help ]

Nb. of observed reflections: 4194 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0407 [ Help ]

wR(obs): 0.0518 [ Help ]

R(all): 0.0407 [ Help ]

wR(all): 0.0518 [ Help ]

S(all): 3.78 [ Help ]

S(obs): 3.78 [ Help ]

Nb. of reflections: 4194 [ Help ]

Nb. of parameters: 241 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.000025F²) [ Help ]

Δ/σ(max): 0.0100 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 7.01 e_Å^-3 [ Help ]

Δρ(min): -7.82 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ 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	-0.00100(5)	0.27368(5)	0.065418(11)	Uani	0.01539(8)	8	1	d	?	?	?
Sr1	Sr	0.49973(10)	0.24779(9)	0.17907(3)	Uani	0.01935(19)	8	0.865(3)	d	?	?	?
Bi2	Bi	0.499728	0.247792	0.179067	Uani	0.01935(19)	8	0.135(3)	d	?	?	?
Cu	Cu	0	0.25	0.25	Uani	0.0078(2)	4	1	d	?	?	?
O1	O	0.2505(8)	0.5014(8)	0.2488(2)	Uani	0.0138(11)	8	1	d	?	?	?
O2	O	0.0005(15)	0.2231(11)	0.1465(2)	Uani	0.0176(14)	8	1	d	?	?	?
O3	O	0.510(2)	0.3424(11)	0.0694(3)	Uani	0.0261(18)	8	1	d	?	?	?
O4	O	0.236(4)	0.519(7)	0.0873(13)	Uani	0.060(13)	8	0.123(12)	d	?	?	?

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Bi1	Bi	0.02252(17)	0.01233(11)	0.01130(11)	-0.00011(12)	-0.00143(9)	-0.0005(1)
Sr1	Sr	0.0115(3)	0.0089(3)	0.0377(4)	-0.0003(2)	-0.0010(2)	-0.0029(2)
Bi2	Bi	0.0115(3)	0.0089(3)	0.0377(4)	-0.0003(2)	-0.0010(2)	-0.0029(2)
Cu	Cu	0.0046(3)	0.0033(4)	0.0157(5)	0.0001(3)	-0.0006(3)	0.0005(4)
O1	O	0.0076(16)	0.0051(17)	0.029(3)	-0.0042(13)	0.0001(17)	-0.0004(18)
O2	O	0.022(2)	0.021(3)	0.010(2)	-0.001(2)	-0.003(2)	0.003(2)
O3	O	0.040(4)	0.011(2)	0.027(3)	0.004(2)	-0.005(3)	0.000(2)
O4	O	0.020(13)	0.11(3)	0.05(2)	0.005(13)	-0.011(12)	-0.03(2)

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	0.21050	0.53800
2	0.42100	1.07600
3	0.63150	1.61400
4	0.84200	2.15200

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

Atom site label	Center (x0)	Width
O4	0.086(6)	0.123(12)

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
Bi1x2	Bi1	x	2
Bi1y2	Bi1	y	2
Bi1z2	Bi1	z	2
Bi1x3	Bi1	x	3
Bi1y3	Bi1	y	3
Bi1z3	Bi1	z	3
Bi1x4	Bi1	x	4
Bi1y4	Bi1	y	4
Bi1z4	Bi1	z	4
Sr1x1	Sr1	x	1
Sr1y1	Sr1	y	1
Sr1z1	Sr1	z	1
Sr1x2	Sr1	x	2
Sr1y2	Sr1	y	2
Sr1z2	Sr1	z	2
Sr1x3	Sr1	x	3
Sr1y3	Sr1	y	3
Sr1z3	Sr1	z	3
Sr1x4	Sr1	x	4
Sr1y4	Sr1	y	4
Sr1z4	Sr1	z	4
Bi2x1	Bi2	x	1
Bi2y1	Bi2	y	1
Bi2z1	Bi2	z	1
Bi2x2	Bi2	x	2
Bi2y2	Bi2	y	2
Bi2z2	Bi2	z	2
Bi2x3	Bi2	x	3
Bi2y3	Bi2	y	3
Bi2z3	Bi2	z	3
Bi2x4	Bi2	x	4
Bi2y4	Bi2	y	4
Bi2z4	Bi2	z	4
Cux1	Cu	x	1
Cuy1	Cu	y	1
Cuz1	Cu	z	1
Cux2	Cu	x	2
Cuy2	Cu	y	2
Cuz2	Cu	z	2
Cux3	Cu	x	3
Cuy3	Cu	y	3
Cuz3	Cu	z	3
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
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1x1	-0.05249(9)	0.06594(9)
Bi1y1	0.00424(8)	0.00514(8)
Bi1z1	-0.005838(18)	-0.010776(16)
Bi1x2	-0.01425(13)	0.00833(12)
Bi1y2	0.00212(16)	0.00427(15)
Bi1z2	-0.00036(3)	-0.00027(2)
Bi1x3	0.00106(12)	-0.00027(12)
Bi1y3	-0.0013(2)	0.00155(19)
Bi1z3	0.00013(3)	-0.00023(3)
Bi1x4	0.00411(19)	0.00275(19)
Bi1y4	0.0020(4)	-0.0059(3)
Bi1z4	0.00034(4)	-0.00021(4)
Sr1x1	-0.03680(16)	0.02361(15)
Sr1y1	0.00085(15)	0.00051(14)
Sr1z1	-0.00254(4)	-0.01399(4)
Sr1x2	-0.01299(18)	-0.00377(18)
Sr1y2	-0.0006(3)	0.0008(3)
Sr1z2	0.00008(6)	-0.00115(6)
Sr1x3	-0.00085(17)	-0.00656(16)
Sr1y3	0.0001(5)	-0.0001(5)
Sr1z3	-0.00054(7)	0.00017(6)
Sr1x4	0.0014(6)	-0.0024(6)
Sr1y4	-0.0011(14)	-0.0043(14)
Sr1z4	-0.00038(16)	-0.00055(16)
Bi2x1	-0.03680(16)	0.02361(15)
Bi2y1	0.00085(15)	0.00051(14)
Bi2z1	-0.00254(4)	-0.01399(4)
Bi2x2	-0.01299(18)	-0.00377(18)
Bi2y2	-0.0006(3)	0.0008(3)
Bi2z2	0.00008(6)	-0.00115(6)
Bi2x3	-0.00085(17)	-0.00656(16)
Bi2y3	0.0001(5)	-0.0001(5)
Bi2z3	-0.00054(7)	0.00017(6)
Bi2x4	0.0014(6)	-0.0024(6)
Bi2y4	-0.0011(14)	-0.0043(14)
Bi2z4	-0.00038(16)	-0.00055(16)
Cux1	0	0.0098(2)
Cuy1	0	-0.0005(2)
Cuz1	0	-0.01848(7)
Cux2	0	-0.0024(2)
Cuy2	0	-0.0001(3)
Cuz2	0	-0.00256(7)
Cux3	0	0.0004(3)
Cuy3	0	0.0003(6)
Cuz3	0	0.00046(9)
O1x1	-0.0026(12)	0.0104(10)
O1y1	0.0004(11)	-0.0014(12)
O1z1	-0.0004(4)	-0.0178(3)
O1x2	0.0014(16)	-0.0020(9)
O1y2	0.0005(15)	-0.0018(13)
O1z2	-0.0001(5)	-0.0028(3)
O2x1	0.021(4)	-0.018(4)
O2y1	-0.0065(16)	-0.0071(16)
O2z1	-0.0033(3)	-0.0138(3)
O2x2	0.014(3)	0.0033(17)
O2y2	0.0019(18)	-0.013(2)
O2z2	-0.0002(3)	-0.0017(4)
O2x3	0.0046(18)	0.002(2)
O2y3	0.013(3)	-0.008(2)
O2z3	0.0014(4)	-0.0003(4)
O3x1	-0.015(3)	0.008(4)
O3y1	0.0103(14)	0.0071(14)
O3z1	-0.0071(4)	-0.0129(4)
O3x2	0.000(3)	-0.005(2)
O3y2	-0.0023(17)	0.0055(17)
O3z2	-0.0006(4)	-0.0022(4)

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

Atom site label	Ax	Ay	Az	Center (x0)	Width
O2	-0.165(8)	0	0	0.640(4)	0.969(8)
O3	-0.245(6)	0	0	0.588(4)	1

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
Bi1U112	Bi1	U11	2
Bi1U222	Bi1	U22	2
Bi1U332	Bi1	U33	2
Bi1U122	Bi1	U12	2
Bi1U132	Bi1	U13	2
Bi1U232	Bi1	U23	2
Bi1U113	Bi1	U11	3
Bi1U223	Bi1	U22	3
Bi1U333	Bi1	U33	3
Bi1U123	Bi1	U12	3
Bi1U133	Bi1	U13	3
Bi1U233	Bi1	U23	3
Sr1U111	Sr1	U11	1
Sr1U221	Sr1	U22	1
Sr1U331	Sr1	U33	1
Sr1U121	Sr1	U12	1
Sr1U131	Sr1	U13	1
Sr1U231	Sr1	U23	1
Sr1U112	Sr1	U11	2
Sr1U222	Sr1	U22	2
Sr1U332	Sr1	U33	2
Sr1U122	Sr1	U12	2
Sr1U132	Sr1	U13	2
Sr1U232	Sr1	U23	2
Sr1U113	Sr1	U11	3
Sr1U223	Sr1	U22	3
Sr1U333	Sr1	U33	3
Sr1U123	Sr1	U12	3
Sr1U133	Sr1	U13	3
Sr1U233	Sr1	U23	3
Bi2U111	Bi2	U11	1
Bi2U221	Bi2	U22	1
Bi2U331	Bi2	U33	1
Bi2U121	Bi2	U12	1
Bi2U131	Bi2	U13	1
Bi2U231	Bi2	U23	1
Bi2U112	Bi2	U11	2
Bi2U222	Bi2	U22	2
Bi2U332	Bi2	U33	2
Bi2U122	Bi2	U12	2
Bi2U132	Bi2	U13	2
Bi2U232	Bi2	U23	2
Bi2U113	Bi2	U11	3
Bi2U223	Bi2	U22	3
Bi2U333	Bi2	U33	3
Bi2U123	Bi2	U12	3
Bi2U133	Bi2	U13	3
Bi2U233	Bi2	U23	3

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1U111	0.0147(2)	0.00924(19)
Bi1U221	0.00347(15)	0.00243(16)
Bi1U331	0.00048(16)	0.00037(16)
Bi1U121	-0.00051(19)	-0.00061(16)
Bi1U131	-0.00100(15)	-0.00196(14)
Bi1U231	0.00070(16)	0.00076(15)
Bi1U112	0.0053(2)	0.0097(2)
Bi1U222	0.0008(2)	0.0009(2)
Bi1U332	0.0016(2)	-0.0003(2)
Bi1U122	0.0007(2)	-0.0016(2)
Bi1U132	0.00035(18)	-0.00191(17)
Bi1U232	0.0005(2)	0.00146(19)
Bi1U113	-0.0005(4)	0.0043(4)
Bi1U223	0.0007(3)	-0.0002(3)
Bi1U333	0.0005(3)	0.0006(3)
Bi1U123	0.0036(4)	-0.0001(4)
Bi1U133	0.0008(2)	-0.0005(2)
Bi1U233	-0.0005(3)	0.0013(3)
Sr1U111	0.0019(3)	0.0035(3)
Sr1U221	-0.0005(3)	-0.0014(3)
Sr1U331	0.0045(5)	0.0014(5)
Sr1U121	-0.0010(3)	0.0003(3)
Sr1U131	0.0046(3)	-0.0060(3)
Sr1U231	-0.0003(3)	-0.0012(4)
Sr1U112	-0.0019(3)	0.0018(3)
Sr1U222	-0.0004(4)	-0.0003(4)
Sr1U332	-0.0011(7)	0.0058(7)
Sr1U122	0.0002(5)	-0.0002(6)
Sr1U132	0.0026(4)	0.0007(4)
Sr1U232	0.0003(6)	-0.0023(6)
Sr1U113	-0.0024(8)	-0.0008(7)
Sr1U223	0.0008(7)	0.0002(7)
Sr1U333	-0.0057(13)	-0.0041(12)
Sr1U123	0.0016(9)	-0.0016(9)
Sr1U133	0.0012(6)	0.0016(6)
Sr1U233	0.0017(10)	-0.0017(10)
Bi2U111	0.0019(3)	0.0035(3)
Bi2U221	-0.0005(3)	-0.0014(3)
Bi2U331	0.0045(5)	0.0014(5)
Bi2U121	-0.0010(3)	0.0003(3)
Bi2U131	0.0046(3)	-0.0060(3)
Bi2U231	-0.0003(3)	-0.0012(4)
Bi2U112	-0.0019(3)	0.0018(3)
Bi2U222	-0.0004(4)	-0.0003(4)
Bi2U332	-0.0011(7)	0.0058(7)
Bi2U122	0.0002(5)	-0.0002(6)
Bi2U132	0.0026(4)	0.0007(4)
Bi2U232	0.0003(6)	-0.0023(6)
Bi2U113	-0.0024(8)	-0.0008(7)
Bi2U223	0.0008(7)	0.0002(7)
Bi2U333	-0.0057(13)	-0.0041(12)
Bi2U123	0.0016(9)	-0.0016(9)
Bi2U133	0.0012(6)	0.0016(6)
Bi2U233	0.0017(10)	-0.0017(10)