Materials Data on LiFeSnO4 by Materials Project

Abstract

LiFeSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.88 Å) and two longer (1.98 Å) Fe–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn4+ atoms.