Materials Data on Ca(NiO2)2 by Materials Project
Ca(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.17 Å) and one longer (2.18 Å) Ca–O bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 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:
- 1318435
- Report Number(s):
- mvc-12096
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca(NiO2)2 by Materials Project
Materials Data on Ca(NiO2)2 by Materials Project