Materials Data on Li4Ti3Fe5O16 by Materials Project

Abstract

Li4Ti3Fe5O16 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 four TiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.79–2.01 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. There are five 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 TiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 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 three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. 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 FeO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.03–2.11 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, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth 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, edges with two equivalent TiO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 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 Ti, and two Fe atoms. In the second O site, O is bonded to one Li, two Ti, and one Fe atom to form distorted OLiTi2Fe tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the fourth O site, O is bonded to one Li, two Ti, and one Fe atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the seventh O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the eighth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTi2Fe tetrahedra and edges with two OLiTiFe2 tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the eleventh O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTiFe2 tetrahedra and edges with two OLiFe3 tetrahedra. In the twelfth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTiFe2 tetrahedra and edges with two OLiFe3 tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fifteenth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms.