DOI: 10.17188/1302075
title: Materials Data on Li4Ti3V3(FeO8)2 by Materials Project

description: Li4Ti3V3(FeO8)2 is Spinel-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 FeO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 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 1.79–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. 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 FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, 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 V–O bond distances ranging from 2.02–2.08 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two VO6 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. 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 V+3.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with four OLiTi2V tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V+3.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V+3.33+ atom to form distorted OLiTi2V tetrahedra that share corners with six OLiTi2Fe tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V+3.33+ atoms to form distorted OLiTiV2 tetrahedra that share corners with six OLiTiVFe tetrahedra and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiTiVFe tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V+3.33+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with eight OLiTi2Fe tetrahedra and an edgeedge with one OLiTiV2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTiV2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiV2Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom to form distorted OLiTiVFe tetrahedra that share corners with four OLiTiV2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with two OLiV2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+3.33+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with four OLiTiV2 tetrahedra, corners with two equivalent OLiV2Fe trigonal pyramids, and edges with two OLiTiVFe tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V+3.33+, and one Fe3+ atom.