Materials Data on LiCr4InS8 by Materials Project

Abstract

LiCr4InS8 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 2.44 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.46 Å) Cr–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.49 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 distorted SLiCr3 trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SCr3In tetrahedra.