Materials Data on Li2FeS2 by Materials Project

Abstract

Li2FeS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Li1+ is bonded to five equivalent S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with two equivalent FeS4 tetrahedra, and edges with seven equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.50–2.66 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent LiS5 trigonal bipyramids, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. All Fe–S bond lengths are 2.17 Å. S2- is bonded to five equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing SLi5Fe2 pentagonal bipyramids.