Materials Data on Li2Fe3SnO8 by Materials Project

Abstract

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. Sn is bonded to four O atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Sn–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. There is one shorter (1.91 Å) and one longer (1.97 Å) O–Fe bond length. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the fifth O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two equivalent OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two equivalent OLiFe2Sn trigonal pyramids. There are one shorter (2.05 Å) and one longer (2.10 Å) O–Fe bond lengths. In the sixth O site, O is bonded to three equivalent Fe and one Sn atom to form a mixture of distorted edge and corner-sharing OFe3Sn tetrahedra. In the seventh O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two OLiFe2Sn trigonal pyramids.