Structure 7241715

7241714 << 7241715 >> 7241716
Original COD entry Download CIF Download DOT

Citation: Klepov, Vladislav V.; Kocevski, Vancho; Besmann, Theodore M.; zur Loye, Hans-Conrad (2021). Dimensional reduction upon calcium incorporation in Cs0.3(Ca0.3Ln0.7)PS4 and Cs0.5(Ca0.5Ln0.5)PS4. CrystEngComm, 23, pp. 831-840.

Formula: Ca0.3 Cs0.3 P Pr0.7 S4

Cell parameters:

  • a = 16.4968(4) Å
  • b = 16.4968(4) Å
  • c = 13.5795(3) Å
  • α = 90°
  • β = 90°
  • γ = 120°

List type: interleaving

List: 1-3D

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 0;0;1)

Dimensionality: 3

Formula: Ca18 P18 Pr18 S72 (Ca P Pr S4)

Multiplicity: 1

Coordination sequences:

  • 1, 8, 9, 37, 26, 94, 57, 181, 98, 298
  • 3, 16, 13, 53, 36, 128, 74, 228, 120, 362
  • 3, 16, 13, 57, 40, 128, 70, 228, 124, 368
  • 3, 17, 14, 54, 36, 130, 76, 231, 121, 361
  • 4, 4, 25, 21, 80, 51, 170, 92, 285, 150
  • 9, 9, 37, 26, 94, 57, 181, 98, 298, 153
span 1 {1 1 1}

CIF datablock 1, entity 2 of 4

Basis: (0;0;1)

Dimensionality: 1

Formula: Cs4 (Cs)

Multiplicity: 1

Coordination sequences:

  • 2, 2, 2, 2, 2, 2, 2, 2, 2, 2
span 1 {1 1 1}

CIF datablock 2, entity 3 of 4

Basis: (0;0;1)

Dimensionality: 1

Formula: Cs4 (Cs)

Multiplicity: 1

Coordination sequences:

  • 2, 2, 2, 2, 2, 2, 2, 2, 2, 2
span 1 {1 1 1}

CIF datablock 3, entity 4 of 4

Basis: (0;0;1)

Dimensionality: 1

Formula: Cs4 (Cs)

Multiplicity: 1

Coordination sequences:

  • 2, 2, 2, 2, 2, 2, 2, 2, 2, 2
span 1 {1 1 1}