Materials Data on Nb2CrSe4 by Materials Project
Nb2CrSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.57 Å) and four longer (2.62 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb+2.50+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Cr3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1288222
- Report Number(s):
- mp-7443
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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