Structure 1548821

1548820 << 1548821 >> 1548822
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: Nb O2

Chemical name: Niobium(IV) oxide - HT

Cell parameters:

  • a = 4.8463(1) Å
  • b = 4.8463(1) Å
  • c = 3.0315(1) Å
  • α = 90.°
  • β = 90.°
  • γ = 90.°

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: Nb2 O4 (Nb O2)

Multiplicity: 1

Coordination sequences:

  • 3, 18, 33, 78, 97, 180, 193, 318, 321, 500
  • 8, 18, 48, 66, 128, 146, 248, 258, 408, 402
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