Materials Data on LiV2O5 by Materials Project
LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent OLiV3 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, edges with two equivalent OLiV3 tetrahedra, and edges with two equivalent OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two V+4.50+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two equivalent OLiV3 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.50+ 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:
- 1194418
- Report Number(s):
- mp-19408
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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