Structure 1568141

1568140 << 1568141 >> 1568142
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: Cu11.4 Na9.74 O2 S10

Cell parameters:

  • a = 20.388(4) Å
  • b = 7.7841(16) Å
  • c = 15.311(3) Å
  • α = 90°
  • β = 110.90(3)°
  • γ = 90°

List type: interleaving

List: 1D

Combined 3D structure and graph

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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 4

Basis: (0;1;0)

Dimensionality: 1

Formula: Cu17 S12 (Cu17 S12)

Multiplicity: 1

Coordination sequences:

  • 3, 14, 21, 20, 19, 18, 18, 20, 19, 19
  • 3, 15, 18, 23, 19, 19, 18, 17, 20, 20
  • 3, 15, 21, 24, 21, 20, 19, 19, 20, 19
  • 4, 17, 22, 19, 17, 16, 18, 20, 19, 19
  • 6, 25, 20, 17, 18, 17, 20, 20, 18, 20
  • 7, 22, 21, 16, 18, 20, 19, 19, 20, 19
  • 8, 15, 20, 19, 17, 16, 18, 20, 19, 19
  • 8, 16, 20, 20, 20, 20, 19, 19, 20, 19
  • 8, 19, 21, 20, 18, 17, 20, 20, 18, 20
  • 9, 21, 19, 19, 18, 17, 20, 20, 18, 20
  • 10, 18, 20, 18, 18, 20, 19, 19, 20, 19
  • 10, 24, 22, 18, 20, 20, 18, 20, 20, 18
  • 13, 20, 17, 16, 18, 20, 19, 19, 20, 19
  • 13, 21, 21, 20, 19, 19, 20, 19, 19, 20
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CIF datablock 1, entity 2 of 4

Basis: (0;1;0)

Dimensionality: 1

Formula: Cu17 S12 (Cu17 S12)

Multiplicity: 1

Coordination sequences:

  • 3, 14, 21, 20, 19, 18, 18, 20, 19, 19
  • 3, 15, 18, 23, 19, 19, 18, 17, 20, 20
  • 3, 15, 21, 24, 21, 20, 19, 19, 20, 19
  • 4, 17, 22, 19, 17, 16, 18, 20, 19, 19
  • 6, 25, 20, 17, 18, 17, 20, 20, 18, 20
  • 7, 22, 21, 16, 18, 20, 19, 19, 20, 19
  • 8, 15, 20, 19, 17, 16, 18, 20, 19, 19
  • 8, 16, 20, 20, 20, 20, 19, 19, 20, 19
  • 8, 19, 21, 20, 18, 17, 20, 20, 18, 20
  • 9, 21, 19, 19, 18, 17, 20, 20, 18, 20
  • 10, 18, 20, 18, 18, 20, 19, 19, 20, 19
  • 10, 24, 22, 18, 20, 20, 18, 20, 20, 18
  • 13, 20, 17, 16, 18, 20, 19, 19, 20, 19
  • 13, 21, 21, 20, 19, 19, 20, 19, 19, 20
span 1 {1 1 1}

CIF datablock 2, entity 3 of 4

Basis: (0;1;0)

Dimensionality: 1

Formula: Cu8 S8 (Cu S)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 3, entity 4 of 4

Basis: (0;1;0)

Dimensionality: 1

Formula: Cu8 S8 (Cu S)

Multiplicity: 1

span 1 {1 1 1}