Structure 8000501

8000500 << 8000501 >> 8000502
Original COD entry Download CIF Download DOT

Citation: Paliwoda, Damian; Comboni, Davide; Por\; eba, Tomasz; Hanfland, Michael; Alabarse, Frederico; Maurin, David; Michel, Thierry; Demirci, Umit B.; Rouquette, J\'er\^ome; di Renzo, Francesco; van der Lee, Arie; Bernard, Samuel; Haines, Julien (2021). Anomalous Volume Changes in the Siliceous Zeolite Theta-1 TON due to Hydrogen Insertion under High-Pressure, High-Temperature Conditions.. The journal of physical chemistry letters, 12, pp. 5059-5063.

Formula: C0.28 N1.68 O24 Si12

Cell parameters:

  • a = 13.826(2) Å
  • b = 17.372(5) Å
  • c = 5.0259(10) Å
  • α = 90.0000°
  • β = 90.0000°
  • γ = 90.0000°

List type: interleaving

List: 1-3D

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 3

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

Dimensionality: 3

Formula: O48 Si24 (O2 Si)

Multiplicity: 1

Coordination sequences:

  • 2, 6, 6, 18, 16, 40, 28, 70, 50, 123
  • 2, 6, 6, 18, 16, 40, 28, 71, 45, 105
  • 2, 6, 6, 18, 16, 40, 28, 74, 51, 119
  • 2, 6, 6, 18, 16, 40, 30, 78, 54, 122
  • 2, 6, 6, 18, 16, 42, 29, 71, 50, 116
  • 2, 6, 6, 18, 18, 45, 30, 72, 48, 115
  • 4, 4, 12, 12, 32, 22, 56, 39, 94, 66
  • 4, 4, 12, 12, 32, 22, 56, 41, 104, 68
  • 4, 4, 12, 12, 32, 23, 60, 43, 102, 66
  • 4, 4, 12, 12, 34, 24, 57, 40, 97, 61
span 1 {1 1 1}

CIF datablock 1, entity 2 of 3

Basis: (0;0;1)

Dimensionality: 1

Formula: C4 N6 (C2 N3)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 2, entity 3 of 3

Basis: (0;0;1)

Dimensionality: 1

Formula: C4 N6 (C2 N3)

Multiplicity: 1

span 1 {1 1 1}