Materials Data on Li4Fe5Sn3O16 by Materials Project

Abstract

Li4Fe5Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.78–2.08 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. There are four 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 four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 2.04–2.20 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.08–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SnO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the fourth O site, O is bonded to one Li, one Fe, and two equivalent Sn atoms to form distorted corner-sharing OLiFeSn2 tetrahedra. In the fifth O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted corner-sharing OLiFe2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFeSn2 tetrahedra and an edgeedge with one OLiFe2Sn tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sn atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the twelfth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra.