Structure 7062333

7062304 << 7062333 >> 7062349
Original COD entry Download CIF Download DOT

Citation: Shahid, Omair; Yadav, Sweta; Maity, Debanjan; Deepa, Melepurath; Niranjan, Manish K.; Prakash, Jai (2023). Synthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS3. New Journal of Chemistry, 47, pp. 5378-5389.

Formula: Ba Ce Cu S3

Cell parameters:

  • a = 10.6740(13) Å
  • b = 4.1200(6) Å
  • c = 13.409(2) 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 2

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

Dimensionality: 2

Formula: Ce2 Cu2 S6 (Ce Cu S3)

Multiplicity: 1

Coordination sequences:

  • 3, 17, 25, 39, 43, 61, 61, 83, 79, 105
  • 4, 20, 28, 40, 48, 60, 68, 80, 88, 100
  • 8, 22, 24, 46, 40, 70, 56, 94, 72, 118
  • 10, 16, 34, 32, 58, 48, 82, 64, 106, 80
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

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

Dimensionality: 2

Formula: Ce2 Cu2 S6 (Ce Cu S3)

Multiplicity: 1

Coordination sequences:

  • 3, 17, 25, 39, 43, 61, 61, 83, 79, 105
  • 4, 20, 28, 40, 48, 60, 68, 80, 88, 100
  • 8, 22, 24, 46, 40, 70, 56, 94, 72, 118
  • 10, 16, 34, 32, 58, 48, 82, 64, 106, 80
span 1 {1 1 1}