Structure 1548823

1548822 << 1548823 >> 1548824
Original COD entry Download CIF Download DOT

Citation: Zhao, Qing; Kulik, Heather J. (2018). Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.. Journal of chemical theory and computation, 42, pp. 4-5.

Formula: C Ni O3

Chemical name: Nickel carbonate

Cell parameters:

  • a = 4.6117(5) Å
  • b = 4.6117(5) Å
  • c = 14.735(2) Å
  • α = 90.°
  • β = 90.°
  • γ = 120.°

List type: noninterleaving

List: 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 1

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

Dimensionality: 3

Formula: C6 Ni6 O18 (C Ni O3)

Multiplicity: 1

RCSR Symbol: zxc

Coordination sequences:

  • 3, 6, 27, 38, 93, 90, 189, 164, 315, 260
  • 3, 12, 21, 56, 65, 140, 129, 250, 215, 398
  • 6, 12, 36, 44, 102, 98, 198, 174, 330, 272
span 1 {1 1 1}