Materials Data on LiFeCuS2 by Materials Project

Abstract

LiCuFeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent CuS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.64–2.73 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. All Fe–S bond lengths are 2.35 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+, one Fe2+, and three equivalent Cu1+ atoms to form distorted SLi3FeCu3 pentagonal bipyramids that share corners with three equivalent SLi3Fe3Cu pentagonal bipyramids and edges with twelve SLi3FeCu3 pentagonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Li1+, three equivalent Fe2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi3Fe3Cu pentagonal bipyramids.