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Structure of the Incommensurate composite crystal [Sr2Cu2O3][CuO2]x (x=1.436)

Authors:

Ukei, Kazutoshi; Shishido, Toetsu; Fukuda, Tsuguo

Journal:

Acta Crystallographica Section B 50 42-45 (1994)

DOI:

https://doi.org/10.1107/S010876819300905X

B-IncStrDB ID: 1632EAjOTI Entry date: 2021-12-20 Last revision: 2021-12-31

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comp1012995348

Chemical data

Structural Formula Sum: Sr2 Cu3.436 O5.872 [ Help ]

Crystallographic data and experimental details

Number of subsystems: 2 [ Help ]

Modulation dimension: 1 [ Help ]

μ: 28.9 mm-1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0 1.436(2)

Subsystem code: 1 [ Help ]

Subsystem description: subsystem 1 [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: subsystem 2 [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0
0.0 0.0 1.0 0.0

a: 11.457(5) Å [ Help ]

b: 13.409(9) Å [ Help ]

c: 3.935(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 420.9 Å3 [ Help ]

Z: 4 [ Help ]

Crystal system: orthorhombic [ Help ]

Superspace group name: X21ma(00γ)0s0 [ 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+1/2
3 x1+1/2,x2,-x3,-x4
4 x1,-x2,x3,x4+1/2
5 x1,x2+1/2,x3+1/2,x4+1/2
6 x1+1/2,-x2+1/2,-x3+1/2,-x4
7 x1+1/2,x2+1/2,-x3+1/2,-x4+1/2
8 x1,-x2+1/2,x3+1/2,x4

Refinement details

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

Nb. of observed reflections: 314 [ Help ]

R(obs): 0.057 [ Help ]

Refinement remarks: The description of the structure has been standardized using the W matrices needed To relate both subsystems. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem Occupancy Symmetry multiplicity x y z Uiso/equiv ADP type
Sr Sr 1 1 8 0.25 0.1284(3) 0.25 0.4(1) Uiso
Cu(1) Cu 1 1 4 -0.0890(7) 0.0 0.25 0.9(1) Uiso
Cu(2) Cu 1 1 4 0.0805(7) 0.0 -0.25 0.1(1) Uiso
O(1) O 1 1 4 -0.081(3) 0.0 -0.25 1.0 Uiso
O(2) O 1 1 4 0.077(3) 0.0 0.25 1.0 Uiso
O(3) O 1 1 4 0.255(2) 0.0 -0.25 1.0 Uiso
Cu(3) Cu 2 1 4 0.000(1) 0.25 0.139(2) 1.15(7) Uiso
O(4) O 2 1 4 -0.108(2) 0.25 0.67(1) 1.0 Uiso
O(5) O 2 1 4 0.113(3) 0.25 0.60(2) 1.0 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 1.436
2 0 0 2.872

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

Modulation code Atom site label Displacement axis Wave vector code
Srx1 Sr x 1
Sry1 Sr y 1
Srz1 Sr z 1
Srx2 Sr x 2
Sry2 Sr y 2
Srz2 Sr z 2
Cu(1)y1 Cu(1) y 1
Cu(2)y1 Cu(2) y 1
O(1)y1 O(1) y 1
O(2)y1 O(2) y 1
O(3)y1 O(3) y 1
Cu(3)y1 Cu(3) y 1
O(4)y1 O(4) y 1
O(5)y1 O(5) y 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
Srx1 -0.0019(9) 0.009(1)
Sry1 0.001(1) 0.0016(5)
Srz1 -0.028(5) -0.02(1)
Srx2 0.004(1) 0.003(3)
Sry2 -0.001(3) -0.003(3)
Srz2 -0.028(6) 0.02(1)
Cu(1)y1 -0.007(2) 0.000(4)
Cu(2)y1 0.000(4) 0.007(2)
O(1)y1 0.01(1) 0.00(2)
O(2)y1 0.00(2) -0.01(2)
O(3)y1 0.01(1) 0.012(4)
Cu(3)y1 -0.001(2) 0.00(2)
O(4)y1 -0.01(1) -0.015(5)
O(5)y1 -0.01(8) 0.03(6)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
SrU1 Sr Uiso 1
SrU2 Sr Uiso 1

ADP Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
SrU1 0.9(4) 0.0(2)
SrU2 0.7(7) 0.2(8)