Materials Data on Li2Fe3SnO8 by Materials Project

Abstract

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with three FeO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the third O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe3 tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 tetrahedra that share corners with four OLiFe2Sn tetrahedra and corners with five OLiFe3 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the seventh O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe2Sn tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the eighth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiFe2Sn tetrahedra, a cornercorner with one OLiFe3 trigonal pyramid, edges with two OLiFe2Sn tetrahedra, and an edgeedge with one OLiFe3 trigonal pyramid.