Materials Data on Li3VS4 by Materials Project

Abstract

Li3VS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra.