Materials Data on Li2FeSnO4 by Materials Project

Abstract

Li2FeSnO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.17–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.10 Å) and four longer (2.22 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.07 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe2+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe2+, and one Sn4+ atom to form OLi3Fe2Sn octahedra that share corners with six equivalent OLi3Fe2Sn octahedra and edges with twelve OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.