Materials Data on Li3VS4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298416· OSTI ID:1298416

Li3VS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS6 octahedra, corners with three equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, an edgeedge with one VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–S bond distances ranging from 2.48–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent VS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Li–S bond distances ranging from 2.47–3.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.26 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 70–83°. There are a spread of V–S bond distances ranging from 2.14–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Li1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one V5+ atom to form distorted corner-sharing SLi3V trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1298416
• Report Number(s): mp-768423
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-S-V
Li3VS4
crystal structure