Materials Data on Li4Fe3Cu3(SnO8)2 by Materials Project

Abstract

Li4Fe3Cu3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 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 three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–2.10 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 CuO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 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 LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 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 LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 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 LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 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 CuO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 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 four CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the second O site, O is bonded to one Li, two Cu, and one Sn atom to form distorted OLiCu2Sn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the third O site, O is bonded to one Li, one Fe, and two Cu atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with four OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the fourth O site, O is bonded to one Li, one Fe, and two Cu atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O is bonded to one Li, two Fe, and one Cu atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiFeCuSn trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the seventh O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiCu2Sn trigonal pyramid, and edges with two OLiCu2Sn trigonal pyramids. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Cu, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the twelfth O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with three OLiFe2Cu tetrahedra, a cornercorner with one OLiFeCu2 trigonal pyramid, and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the fifteenth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiFe2Cu tetrahedra, corners with two OLiFeCu2 trigonal pyramids, and an edgeedge with one OLiFeCuSn trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom.