DOI: 10.17188/1304151
title: Materials Data on Li2TiFe3O8 by Materials Project

description: Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (1.98 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are twelve 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 TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are thirty-two 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 in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms.