Materials Data on Li2V3Cr2O12 by Materials Project
Li2V3Cr2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is two shorter (1.72 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr+3.50+ atom.
- 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:
- 1305478
- Report Number(s):
- mp-778232
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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