Structure 1568152

1568151 << 1568152 >> 1568153
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 Na1.24 O1.25 S3

Cell parameters:

  • a = 22.188(2) Å
  • b = 4.2597(5) Å
  • c = 17.1110(18) Å
  • α = 90°
  • β = 91.544(3)°
  • 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 2

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

Dimensionality: 2

Formula: Cu8 S12 (Cu2 S3)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 6, 16, 16, 27, 27, 35, 40, 49
  • 1, 2, 6, 16, 16, 27, 28, 42, 39, 46
  • 1, 3, 7, 14, 16, 34, 25, 40, 41, 48
  • 3, 6, 16, 16, 27, 27, 35, 40, 49, 46
  • 3, 6, 16, 16, 27, 28, 42, 39, 46, 52
  • 3, 9, 14, 21, 24, 33, 31, 38, 44, 62
  • 4, 7, 14, 16, 34, 25, 40, 41, 48, 55
  • 4, 9, 11, 23, 21, 38, 32, 44, 48, 50
  • 4, 11, 13, 22, 23, 31, 35, 44, 43, 52
  • 6, 9, 15, 20, 26, 30, 33, 39, 50, 56
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

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

Dimensionality: 2

Formula: Cu8 S12 (Cu2 S3)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 6, 16, 16, 27, 27, 35, 40, 49
  • 1, 2, 6, 16, 16, 27, 28, 42, 39, 46
  • 1, 3, 7, 14, 16, 34, 25, 40, 41, 48
  • 3, 6, 16, 16, 27, 27, 35, 40, 49, 46
  • 3, 6, 16, 16, 27, 28, 42, 39, 46, 52
  • 3, 9, 14, 21, 24, 33, 31, 38, 44, 62
  • 4, 7, 14, 16, 34, 25, 40, 41, 48, 55
  • 4, 9, 11, 23, 21, 38, 32, 44, 48, 50
  • 4, 11, 13, 22, 23, 31, 35, 44, 43, 52
  • 6, 9, 15, 20, 26, 30, 33, 39, 50, 56
span 1 {1 1 1}