Structure 1568154

1568153 << 1568154 >> 1568155
Original COD entry Download CIF Download DOT

Citation: Zhou, Xiuquan; Kolluru, Venkata Surya Chaitanya; Xu, Wenqian; Wang, Luqing; Chang, Tieyan; Chen, Yu-Sheng; Yu, Lei; Wen, Jianguo; Chan, Maria K. Y.; Chung, Duck Young; Kanatzidis, Mercouri G. (2022). Discovery of chalcogenides structures and compositions using mixed fluxes. Nature, 612, pp. 72-77.

Formula: Ba2 Cu2.8 O2 Se2

Cell parameters:

  • a = 4.1491(6) Å
  • b = 4.1491(6) Å
  • c = 19.594(4) Å
  • α = 90°
  • β = 90°
  • γ = 90°

List type: interleaving

List: 2D

Combined 3D structure and graph

span 1 {1 1 1}
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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 4

Basis: (1;0;0 0;1;0)

Dimensionality: 2

Formula: Cu2 Se2 (Cu Se)

Multiplicity: 1

Coordination sequences:

  • 4, 16, 24, 32, 40, 48, 56, 64, 72, 80
  • 8, 16, 24, 32, 40, 48, 56, 64, 72, 80
span 1 {1 1 1}

CIF datablock 1, entity 2 of 4

Basis: (1;0;0 0;1;0)

Dimensionality: 2

Formula: Cu2 Se2 (Cu Se)

Multiplicity: 1

Coordination sequences:

  • 4, 16, 24, 32, 40, 48, 56, 64, 72, 80
  • 8, 16, 24, 32, 40, 48, 56, 64, 72, 80
span 1 {1 1 1}

CIF datablock 2, entity 3 of 4

Basis: (1;0;0 0;1;0)

Dimensionality: 2

Formula: Cu O2 (Cu O2)

Multiplicity: 1

Coordination sequences:

  • 2, 6, 6, 16, 10, 24, 14, 32, 18, 40
  • 4, 4, 12, 8, 20, 12, 28, 16, 36, 20
span 1 {1 1 1}

CIF datablock 3, entity 4 of 4

Basis: (1;0;0 0;1;0)

Dimensionality: 2

Formula: Cu O2 (Cu O2)

Multiplicity: 1

Coordination sequences:

  • 2, 6, 6, 16, 10, 24, 14, 32, 18, 40
  • 4, 4, 12, 8, 20, 12, 28, 16, 36, 20
span 1 {1 1 1}