Structure 1557132

1557103 << 1557132 >> 1557166
Original COD entry Download CIF Download DOT

Citation: Khoury, Jason F.; He, Jiangang; Pfluger, Jonathan E.; Hadar, Ido; Balasubramanian, Mahalingam; Stoumpos, Constantinos C.; Zu, Rui; Gopalan, Venkatraman; Wolverton, Chris; Kanatzidis, Mercouri G. (2020). Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide. Chemical Science, 11, pp. 870-878.

Formula: In8 Ir1.5 S5.25

Cell parameters:

  • a = 13.9378(12) Å
  • b = 13.9378(12) Å
  • c = 8.2316(8) Å
  • α = 90°
  • β = 90°
  • γ = 120°

List type: noninterleaving

List: 3D

Combined 3D structure and graph

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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 1

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

Dimensionality: 3

Formula: In36 Ir6 S21 (In12 Ir2 S7)

Multiplicity: 1

Coordination sequences:

  • 3, 16, 42, 78, 127, 218, 299, 354, 512, 637
  • 4, 20, 45, 90, 144, 207, 306, 396, 508, 614
  • 4, 22, 48, 89, 143, 219, 302, 382, 521, 624
  • 4, 23, 48, 96, 143, 214, 316, 387, 499, 627
  • 5, 23, 47, 100, 151, 222, 309, 391, 531, 644
  • 7, 21, 49, 98, 157, 219, 298, 398, 517, 618
  • 7, 21, 51, 92, 161, 223, 289, 417, 511, 641
  • 7, 22, 62, 96, 153, 232, 314, 414, 504, 648
  • 7, 23, 46, 93, 141, 221, 299, 393, 507, 624
  • 7, 23, 55, 89, 158, 228, 290, 402, 537, 628
  • 7, 25, 55, 96, 162, 228, 306, 413, 507, 643
  • 7, 27, 43, 95, 157, 210, 289, 404, 496, 624
  • 8, 18, 43, 88, 150, 211, 295, 402, 500, 641
  • 8, 20, 50, 90, 164, 220, 303, 422, 523, 653
  • 8, 25, 58, 99, 159, 235, 315, 415, 501, 645
  • 10, 18, 39, 94, 146, 220, 297, 400, 530, 652
  • 10, 24, 39, 88, 152, 211, 294, 409, 494, 631
  • 10, 27, 55, 105, 159, 225, 322, 411, 512, 651
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