Structure 7233642

7233641 << 7233642 >> 7233651
Original COD entry Download CIF Download DOT

Citation: Hongyi Li; Hongping Wu; Xin Su; Hongwei Yu; Shilie Pan; Zhihua Yang; Yi Lu; Jian Han; Kenneth R. Poeppelmeier (2014). Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response. Journal of Materials Chemistry C, 2, pp. 1704-1710.

Formula: B6 F2 O11 Pb3

Cell parameters:

  • a = 6.4274(13) Å
  • b = 8.3282(17) Å
  • c = 9.4891(19) Å
  • α = 90.00°
  • β = 101.19(3)°
  • γ = 90.00°

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 2

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

Dimensionality: 3

Formula: B12 F2 O22 Pb4 (B6 F O11 Pb2)

Multiplicity: 1

Coordination sequences:

  • 2, 5, 5, 11, 14, 30, 35, 72, 74, 133
  • 2, 5, 5, 13, 17, 31, 33, 71, 70, 128
  • 2, 5, 6, 13, 15, 33, 38, 76, 77, 144
  • 2, 5, 7, 16, 19, 38, 40, 76, 66, 123
  • 2, 5, 7, 17, 19, 37, 40, 76, 72, 138
  • 2, 6, 7, 14, 16, 33, 39, 82, 75, 126
  • 2, 6, 9, 17, 18, 38, 41, 82, 70, 124
  • 3, 3, 8, 10, 21, 24, 48, 54, 109, 99
  • 3, 4, 11, 14, 29, 31, 57, 55, 111, 97
  • 3, 5, 14, 19, 39, 36, 65, 61, 114, 100
  • 3, 7, 9, 20, 22, 48, 51, 92, 80, 145
  • 3, 7, 9, 21, 23, 43, 43, 83, 74, 137
  • 3, 8, 10, 22, 27, 52, 47, 91, 82, 146
  • 3, 8, 15, 35, 33, 59, 50, 92, 84, 157
  • 3, 9, 12, 23, 24, 52, 49, 89, 78, 143
  • 4, 5, 10, 11, 25, 31, 64, 65, 116, 101
  • 4, 5, 12, 14, 26, 29, 63, 59, 107, 99
  • 4, 6, 13, 15, 29, 32, 66, 57, 105, 96
  • 4, 6, 13, 15, 31, 34, 70, 65, 118, 100
  • 4, 8, 20, 24, 47, 41, 73, 64, 122, 110
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (0;1;0)

Dimensionality: 1

Formula: F2 Pb2 (F Pb)

Multiplicity: 1

Coordination sequences:

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