Materials Data on Li2Fe3SnO8 by Materials Project

Abstract

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.01 Å) and one longer (2.15 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Sn trigonal pyramids. In the second O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form a mixture of distorted corner and edge-sharing OLiFe2Sn trigonal pyramids.