Materials Data on LiFeSnO4 by Materials Project

LiFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 tetrahedra.