Materials Data on Li5V4O8 by Materials Project
Li5V4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is one shorter (1.89 Å) and three longer (1.94 Å) Li–O bond length. There are three inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the second V+2.75+ site, V+2.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the third V+2.75+ site, V+2.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six VO6 octahedra. There are five shorter (2.15 Å) and one longer (2.16 Å) V–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.75+ atoms to form edge-sharing OLi3V3 octahedra. In the second O2- site, O2- is bonded to three Li1+ and three V+2.75+ atoms to form edge-sharing OLi3V3 octahedra. In the third O2- site, O2- is bonded to three Li1+ and three V+2.75+ atoms to form edge-sharing OLi3V3 octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+2.75+ atoms.
- 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:
- 1268515
- Report Number(s):
- mp-771611
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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