Materials Data on LiGaS2 by Materials Project

Abstract

LiGaS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SLi2Ga2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SLi2Ga2 tetrahedra.