DOI: 10.17188/1302119
title: Materials Data on Li4Ti3Mn2V3O16 by Materials Project

description: Li4Ti3V3Mn2O16 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 MnO6 octahedra, corners with four TiO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 1.82–1.95 Å. In the third 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 1.82–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four VO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.99–2.10 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 MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 2.13–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 51–57°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 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 V4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTi2V tetrahedra and edges with two OLiTiMnV tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one V4+ atom to form distorted corner-sharing OLiTi2V tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two V4+ atoms to form distorted corner-sharing OLiTiV2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTi2Mn tetrahedra and edges with two OLiTiMnV tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTi2Mn tetrahedra and edges with two OLiTiMnV tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiMnV2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one V4+, and one Mn2+ atom to form distorted OLiTiMnV tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiMnV2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiTiV2 tetrahedra and edges with two OLiTiMnV tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V4+, and one Mn2+ atom.