Materials Data on CaV2O4 by Materials Project
CaV2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with five VO6 octahedra, edges with five VO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of Ca–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with four equivalent VO6 octahedra, and edges with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, edges with four equivalent VO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form distorted OCaV3 trigonal pyramids that share corners with three OCa2V3 square pyramids, corners with two equivalent OCaV3 trigonal pyramids, and edges with five OCa2V3 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent V3+ atoms to form OCa2V3 square pyramids that share corners with two equivalent OCa2V3 square pyramids, corners with two equivalent OCaV3 trigonal pyramids, edges with five OCa2V3 square pyramids, and edges with three equivalent OCaV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent V3+ atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent OCa2V3 square pyramids, a cornercorner with one OCaV3 trigonal pyramid, edges with five OCa2V3 square pyramids, and edges with two equivalent OCaV3 trigonal pyramids.
- 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:
- 1318561
- Report Number(s):
- mvc-12553
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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