Materials Data on CaV2O4 by Materials Project
CaV2O4 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ca–O bond distances ranging from 2.19–2.21 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) V–O bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 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:
- 1318232
- Report Number(s):
- mvc-11563
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CaV2O4 by Materials Project
Materials Data on CaV2O4 by Materials Project