Structure 1548824

1548823 << 1548824 >> 1548825
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, , pp. -.

Formula: C Fe O3

Chemical name: Iron carbonate

Cell parameters:

  • a = 4.694(1) Å
  • b = 4.694(1) Å
  • c = 15.43(1) Å
  • α = 90.°
  • β = 90.°
  • γ = 120.°

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: C6 Fe6 O18 (C Fe 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
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