Materials Data on Ni(RhSe2)2 by Materials Project
Ni(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Se bond distances ranging from 2.48–2.61 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rh3+ and two equivalent Ni2+ atoms.
- 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:
- 1208443
- Report Number(s):
- mp-4852
- Country of Publication:
- United States
- Language:
- English
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