Materials Data on Ca(NiS2)2 by Materials Project
Ca(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. All Ca–S bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent S2- atoms to form distorted NiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.29 Å) and two longer (2.46 Å) Ni–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing SCaNi3 tetrahedra.
- 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:
- 1320594
- Report Number(s):
- mvc-35
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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