Materials Data on CoNiSe4 by Materials Project
CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with four equivalent CoSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.40 Å) and four longer (2.42 Å) Co–Se bond lengths. Ni4+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ni–Se bond distances ranging from 2.45–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1698521
- Report Number(s):
- mp-1226084
- Country of Publication:
- United States
- Language:
- English
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