Materials Data on Li3VS4 by Materials Project
Li3VS4 crystallizes in the tetragonal P-42_1c 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 S2- atoms. There are a spread of Li–S bond distances ranging from 2.64–2.95 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.60–3.08 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four equivalent VS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–S bond distances ranging from 2.56–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.70–2.84 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–80°. There are a spread of V–S bond distances ranging from 2.14–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SLi5V octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ 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:
- 1298420
- Report Number(s):
- mp-768440
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li3VS4 by Materials Project
Materials Data on Li4VS4 by Materials Project