Materials Data on V2O3 by Materials Project
V2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with four equivalent VO5 trigonal bipyramids, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–78°. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, edges with three equivalent VO6 octahedra, and edges with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted edge and corner-sharing OV4 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:
- 1304379
- Report Number(s):
- mp-776688
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on V2O3 by Materials Project