Materials Data on LiCr4GaS8 by Materials Project

Abstract

LiCr4GaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–S bond lengths are 2.39 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ga–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form distorted SCr3Ga trigonal pyramids that share corners with twelve SLiCr3 trigonal pyramids and edges with three equivalent SCr3Ga trigonal pyramids.