Materials Data on Li2Ti3FeO8 by Materials Project

Abstract

Li2Ti3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OTi3Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OTi3Fe trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one L