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Static disorder in the incommensurate structure of the high Tc superconductor Bi2Sr2CaCu2O8+δ

Authors:

Grebille, D.; Leligny, H.; Ruyter, A.; Labbe, Ph.; Raveau, B.

Journal:

Acta Cryst. B 52 628-642 (1996)

DOI:

https://doi.org/10.1107/S0108768196004673

B-IncStrDB ID: 372EogVgv Entry date: 2010-11-08 Last revision: 2021-12-30

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Bi2Sr2Ca

Chemical data

Structural Formula Sum: Bi1.968 Ca0.932 Cu2 O7.92 Sr1.886 [ Help ]

Formula weight: 867.7 Da [ Help ]

Crystallographic data and experimental details

a: 5.401(1) Å [ Help ]

b: 5.403(1) Å [ Help ]

c: 30.713(5) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 896.3(3) Å3 [ Help ]

Z: 4 [ Help ]

μ: 57.491 mm-1 [ Help ]

Cell measurement temperature: 294 K [ Help ]

Crystal system: orthorhombic [ Help ]

Superspace group name (ITC): B b m b (0 β 1) [ Help ]

Superspace group name: Bbmb(0β1)000 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,1/2+x2,x3,x4
3 x1,1/2+x2,-x3,-2x3+x4
4 -x1,x2,-x3,-2x3+x4
5 -x1,-x2,-x3,-x4
6 x1,1/2-x2,-x3,-x4
7 -x1,1/2-x2,x3,2x3-x4
8 x1,-x2,x3,2x3-x4
9 1/2+x1,x2,1/2+x3,x4
10 1/2-x1,1/2+x2,1/2+x3,x4
11 1/2+x1,1/2+x2,1/2-x3,-2x3+x4
12 1/2-x1,x2,1/2-x3,-2x3+x4
13 1/2-x1,-x2,1/2-x3,-x4
14 1/2+x1,1/2-x2,1/2-x3,-x4
15 1/2-x1,1/2-x2,1/2+x3,2x3-x4
16 1/2+x1,-x2,1/2+x3,2x3-x4

Space group name (H-M): B b m b [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0.210(1) 1

Refinement details

Refinement remarks: WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. [ Help ]

Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. Occupational modulation:Fourier series. Up to 2nd-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 1530 [ Help ]

R(obs): 0.056 [ Help ]

wR(all): 0.051 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Bi Bi 16 0.492(4) 0.2243(3) 0.5195(10) 0.0514(1) 0.98(3) Uani
Sr Sr 8 0.943(10) 0.2526(3) 0 0.14035(6) 1.04(4) Uani
Cu Cu 8 1 0.2500(3) 0.5 0.19664(7) 0.80(4) Uani
Ca Ca 4 0.932(5) 0.25 0 0.25 0.82(8) Uani
O1 O 8 1 0 0.25 0.1982(5) 0.007(2) Uiso
O2 O 8 1 0.5 0.25 0.1993(6) 0.007(2) Uiso
O3 O 8 0.81(3) 0.278(3) 0.5 0.1173(6) 0.012(2) Uiso
O4 O 8 0.65(3) 0.157(5) 0 0.0540(12) 0.008(2) Uiso
O5 O 8 0.50(6) 0 0.25 0.048(2) 0.030(6) Uiso

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_y q_z
1 0 0.210 1
2 0 0.420 2

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Bix1 Bi x 1
Bix2 Bi x 2
Biy1 Bi y 1
Biy2 Bi y 2
Biz1 Bi z 1
Biz2 Bi z 2
Srx1 Sr x 1
Sry1 Sr y 1
Sry2 Sr y 2
Srz1 Sr z 1
Srz2 Sr z 2
Cuy1 Cu y 1
Cuz1 Cu z 1
Cuz2 Cu z 2
Cay2 Ca y 2
Caz1 Ca z 1
O1y1 O1 y 1
O1y2 O1 y 2
O1z1 O1 z 1
O1z2 O1 z 2
O2y1 O2 y 1
O2y2 O2 y 2
O2z1 O2 z 1
O2z2 O2 z 2
O3x1 O3 x 1
O3y1 O3 y 1
O3y2 O3 y 2
O3z1 O3 z 1
O4x1 O4 x 1
O4y1 O4 y 1
O4y2 O4 y 2
O4z1 O4 z 1
O5x2 O5 x 2
O5y2 O5 y 2
O5z2 O5 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Bix1 -0.00014(4) 0.0097(8)
Bix2 0 0
Biy1 0.0220(11) 0.0761(12)
Biy2 0.0113(10) 0.0150(13)
Biz1 -0.00589(12) 0.00115(30)
Biz2 0.0005(2) 0
Srx1 0.011(6) 0
Sry1 0 0.0499(5)
Sry2 0 0.0184(6)
Srz1 -0.00844(12) 0
Srz2 -0.0089(16) 0
Cuy1 0 0.0154(5)
Cuz1 -0.01063(11) 0
Cuz2 -0.00181(16) 0
Cay2 0 -0.0037(11)
Caz1 -0.0108(2) 0
O1y1 0 0.014(3)
O1y2 0 0.014(6)
O1z1 -0.0103(8) 0
O1z2 0.0024(10) 0
O2y1 0 0.016(4)
O2y2 0 -0.011(6)
O2z1 -0.0088(10) 0
O2z2 -0.0086(10) 0
O3x1 0.012(6) 0
O3y1 0 0.088(4)
O3y2 0 0.034(5)
O3z1 -0.0061(10) 0
O4x1 -0.012(8) 0
O4y1 0 0.164(5)
O4y2 0 0.037(6)
O4z1 -0.006(2) 0
O5x2 0 0.163(14)
O5y2 0 -0.042(15)
O5z2 0.028(3) 0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Bio1 Bi 1
Bio2 Bi 2
Sro1 Sr 1
Sro2 Sr 2
Cao2 Ca 2
O3o1 O3 1
O3o2 O3 2
O4o1 O4 1
O4o2 O4 2
O5o1 O5 1
O5o2 O5 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Bio1 -0.036(2) 0.291(12)
Bio2 0 -0.302(8)
Sro1 -0.046(9) 0
Sro2 -0.029(16) 0
Cao2 0 0.013(9)
O3o1 -0.24(4) 0
O3o2 -0.15(3) 0
O4o1 -0.51(5) 0
O4o2 -0.25(3) 0
O5o1 0.42(8) 0
O5o2 0.09(8) 0

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Bi Bi .0108(3) .0104(10) .0162(0) -.0027(4) .000(3) -.0017(8)
Sr Sr .0074(6) .0068(7) .0248(10) 0 .0034(8) 0
Cu Cu .0033(7) .0061(7) .0210(10) 0 .0000(8) 0
Ca Ca .0037(12) .0086(12) .0186(19) 0 .0025(17) 0