Structure 4128550

4128540 << 4128550 >> 4128580
Original COD entry Download CIF Download DOT

Citation: Mark, Justin; Wang, Jian; Wu, Kui; Lo, Jeane Gladys; Lee, Shannon; Kovnir, Kirill (2019). Ba2Si3P6: 1D Nonlinear Optical Material with Thermal Barrier Chains.. Journal of the American Chemical Society, 141, pp. 11976-11983.

Formula: Ba2 P6 Si3

Cell parameters:

  • a = 9.6272(4) Å
  • b = 9.1437(4) Å
  • c = 11.9261(6) Å
  • α = 90°
  • β = 90°
  • γ = 90°

List type: interleaving

List: 1D

Combined 3D structure and graph

span 1 {1 1 1}
Ctrl-click to select multiple nodes

JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 2

Basis: (1;0;0)

Dimensionality: 1

Formula: P12 Si6 (P2 Si)

Multiplicity: 1

Coordination sequences:

  • 2, 5, 6, 6, 7, 5, 7, 6, 5, 6
  • 2, 5, 7, 9, 5, 7, 5, 7, 5, 7
  • 2, 6, 5, 10, 5, 7, 6, 6, 4, 8
  • 2, 6, 7, 8, 5, 7, 4, 8, 6, 6
  • 3, 7, 4, 7, 6, 6, 6, 7, 4, 7
  • 3, 8, 5, 7, 5, 7, 5, 7, 5, 7
  • 4, 5, 8, 4, 8, 6, 6, 5, 7, 4
  • 4, 5, 8, 5, 7, 5, 7, 5, 7, 5
  • 4, 5, 8, 6, 6, 4, 8, 5, 7, 6
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (1;0;0)

Dimensionality: 1

Formula: P12 Si6 (P2 Si)

Multiplicity: 1

Coordination sequences:

  • 2, 5, 6, 6, 7, 5, 7, 6, 5, 6
  • 2, 5, 7, 9, 5, 7, 5, 7, 5, 7
  • 2, 6, 5, 10, 5, 7, 6, 6, 4, 8
  • 2, 6, 7, 8, 5, 7, 4, 8, 6, 6
  • 3, 7, 4, 7, 6, 6, 6, 7, 4, 7
  • 3, 8, 5, 7, 5, 7, 5, 7, 5, 7
  • 4, 5, 8, 4, 8, 6, 6, 5, 7, 4
  • 4, 5, 8, 5, 7, 5, 7, 5, 7, 5
  • 4, 5, 8, 6, 6, 4, 8, 5, 7, 6
span 1 {1 1 1}