Materials Data on Li11Ti4Fe9O32 by Materials Project

Abstract

Li11Ti4Fe9O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with three LiO6 octahedra, and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three LiO6 octahedra, and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the ninth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Fe2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the fifth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the seventh O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with six OLi2TiFe trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLi2Fe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the tenth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTiFe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-first O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with eight OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the twenty-second O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-fourth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with six OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-fifth O site, O is bonded t