Structure 2310714

2310713 << 2310714 >> 2310715
Original COD entry Download CIF Download DOT

Citation: Weirich, T. E. (2004). First-principles calculations as a tool for structure validation in electron crystallography. Acta Crystallographica Section A, 60, pp. 75-81.

Formula: Se4 Ti11

Chemical name: Ti11 Se4

Cell parameters:

  • a = 25.51 Å
  • b = 3.43 Å
  • c = 19.19 Å
  • α = 90°
  • β = 117.9°
  • γ = 90°

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: Se24 Ti66 (Se4 Ti11)

Multiplicity: 1

Coordination sequences:

  • 7, 36, 78, 139, 221, 334, 444, 612, 762, 960
  • 8, 31, 75, 142, 222, 336, 449, 601, 742, 904
  • 8, 31, 77, 145, 230, 326, 450, 595, 745, 921
  • 8, 33, 79, 149, 222, 339, 457, 617, 759, 963
  • 8, 34, 71, 137, 222, 320, 446, 580, 787, 946
  • 8, 34, 76, 150, 222, 321, 450, 587, 755, 923
  • 9, 33, 79, 140, 227, 340, 479, 581, 738, 945
  • 9, 35, 88, 143, 237, 330, 465, 624, 765, 970
  • 9, 38, 81, 145, 228, 329, 467, 600, 798, 989
  • 10, 32, 82, 144, 232, 334, 454, 622, 788, 983
  • 10, 34, 79, 141, 239, 364, 468, 597, 751, 966
  • 10, 36, 73, 138, 233, 333, 440, 625, 775, 962
  • 10, 36, 79, 149, 245, 337, 470, 629, 773, 966
  • 10, 40, 82, 144, 236, 326, 460, 622, 790, 1026
  • 11, 36, 77, 150, 234, 345, 473, 591, 800, 963
  • 11, 36, 82, 151, 233, 346, 457, 595, 771, 944
  • 11, 36, 85, 145, 238, 337, 469, 615, 797, 1013
  • 11, 37, 84, 148, 239, 329, 479, 608, 796, 952
  • 11, 37, 85, 147, 232, 336, 476, 612, 812, 1001
  • 11, 38, 82, 146, 222, 326, 461, 606, 767, 996
  • 11, 39, 82, 152, 226, 343, 452, 634, 806, 1004
  • 11, 40, 89, 156, 243, 337, 479, 631, 817, 1001
  • 12, 41, 88, 155, 225, 355, 467, 626, 804, 982
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