DOI: 10.17188/1302804
title: Materials Data on Li4Ti3Fe3(WO8)2 by Materials Project

description: Li4Ti3Fe3(WO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of W–O bond distances ranging from 1.85–2.13 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 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 48–54°. There are a spread of W–O bond distances ranging from 1.95–2.24 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.38 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.03–2.29 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one W4+ atom to form distorted OLiTi2W tetrahedra that share corners with four OLiTi2Fe tetrahedra, edges with two OLiTiFeW tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.67+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with four OLiTi2Fe tetrahedra and edges with three OLiTiFeW tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.67+ atom to form distorted OLiTi2Fe tetrahedra that share corners with six OLiTi2W tetrahedra and corners with three equivalent OLiTi2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe+2.67+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom to form distorted OLiTiFeW tetrahedra that share corners with four OLiTi2W tetrahedra, edges with two OLiTiFeW tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom to form distorted OLiTiFeW tetrahedra that share corners with four OLiTi2W tetrahedra, edges with two OLiTiFeW tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one W4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W4+, and two Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one W4+, and two Fe+2.67+ atoms to form distorted OLiFe2W tetrahedra that share corners with two equivalent OLiTiFe2 tetrahedra and a cornercorner with one OLiTi2Fe trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W4+, and one Fe+2.67+ atom.