Structure 2310715

2310714 << 2310715 >> 2310716
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: Se16 Ti45

Chemical name: Ti45 Se16

Cell parameters:

  • a = 36.31 Å
  • b = 3.45 Å
  • c = 16.59 Å
  • α = 90°
  • β = 92.1°
  • 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: Se32 Ti90 (Se16 Ti45)

Multiplicity: 1

Coordination sequences:

  • 7, 32, 73, 141, 219, 311, 441, 588, 759, 923
  • 7, 33, 80, 141, 222, 325, 442, 581, 752, 942
  • 8, 28, 78, 132, 209, 314, 423, 572, 722, 943
  • 8, 32, 76, 134, 212, 318, 424, 579, 747, 919
  • 8, 33, 77, 138, 218, 318, 458, 589, 732, 933
  • 8, 33, 81, 142, 225, 328, 455, 589, 762, 931
  • 8, 34, 78, 140, 223, 319, 434, 587, 750, 915
  • 8, 35, 82, 146, 214, 325, 444, 573, 752, 935
  • 9, 31, 76, 137, 212, 318, 442, 599, 719, 938
  • 9, 35, 76, 138, 224, 320, 444, 596, 743, 961
  • 9, 35, 78, 145, 236, 333, 472, 595, 772, 918
  • 9, 35, 81, 135, 217, 318, 431, 598, 754, 930
  • 9, 36, 78, 134, 218, 317, 449, 577, 747, 944
  • 9, 36, 79, 141, 225, 331, 452, 586, 754, 945
  • 10, 34, 78, 150, 222, 329, 441, 584, 758, 933
  • 10, 34, 80, 143, 227, 335, 470, 593, 770, 917
  • 10, 35, 83, 147, 232, 336, 459, 612, 746, 956
  • 10, 36, 76, 144, 222, 333, 436, 594, 768, 946
  • 10, 36, 78, 142, 218, 321, 453, 595, 746, 955
  • 10, 36, 84, 147, 235, 349, 464, 625, 762, 963
  • 10, 36, 86, 144, 239, 339, 463, 593, 770, 957
  • 10, 38, 78, 142, 244, 358, 468, 628, 776, 954
  • 10, 38, 80, 146, 223, 329, 461, 592, 769, 923
  • 10, 38, 81, 154, 234, 340, 457, 601, 758, 955
  • 11, 35, 82, 140, 220, 324, 454, 591, 767, 951
  • 11, 37, 80, 153, 229, 347, 453, 610, 752, 952
  • 11, 37, 83, 148, 242, 325, 463, 608, 758, 928
  • 11, 37, 86, 150, 233, 342, 471, 605, 793, 953
  • 11, 38, 79, 146, 225, 327, 452, 600, 779, 936
  • 11, 39, 82, 152, 243, 334, 467, 617, 803, 974
  • 12, 38, 81, 144, 232, 323, 452, 594, 769, 941
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