Structure 2310713

2310712 << 2310713 >> 2310714
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: Se3 Ti8

Chemical name: Ti8 Se3

Cell parameters:

  • a = 25.56 Å
  • b = 3.44 Å
  • c = 19.7 Å
  • α = 90°
  • β = 122.7°
  • 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 Ti64 (Se3 Ti8)

Multiplicity: 1

Coordination sequences:

  • 7, 37, 77, 141, 224, 353, 445, 628, 772, 977
  • 8, 33, 70, 144, 223, 330, 453, 601, 772, 951
  • 8, 34, 78, 147, 231, 337, 462, 596, 792, 965
  • 8, 36, 75, 146, 220, 338, 454, 616, 778, 965
  • 8, 36, 76, 132, 218, 314, 459, 587, 779, 945
  • 9, 33, 81, 144, 228, 334, 463, 606, 778, 980
  • 9, 34, 70, 136, 216, 329, 446, 603, 748, 972
  • 9, 34, 83, 146, 243, 336, 464, 622, 777, 1002
  • 9, 35, 83, 149, 237, 336, 466, 634, 797, 999
  • 9, 38, 85, 147, 238, 347, 474, 619, 813, 992
  • 10, 32, 77, 142, 238, 337, 469, 622, 785, 1008
  • 10, 34, 82, 148, 235, 355, 470, 622, 803, 977
  • 10, 35, 79, 158, 234, 346, 462, 612, 799, 998
  • 10, 39, 85, 145, 228, 326, 469, 615, 793, 971
  • 11, 33, 84, 141, 225, 337, 461, 621, 769, 980
  • 11, 35, 84, 145, 246, 339, 479, 597, 808, 991
  • 11, 38, 78, 143, 233, 332, 474, 611, 784, 975
  • 11, 39, 84, 150, 224, 346, 473, 633, 811, 992
  • 11, 43, 88, 160, 252, 356, 496, 631, 845, 991
  • 12, 38, 86, 156, 245, 341, 490, 630, 809, 1008
  • 12, 40, 89, 158, 246, 348, 491, 657, 815, 1024
  • 12, 41, 88, 161, 243, 369, 484, 654, 814, 1010
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