Materials Data on Ni3Se4 by Materials Project
Ni3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ni–Se bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.40–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.67+ 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:
- 1276453
- Report Number(s):
- mp-573
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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