DOI: 10.17188/1747047
title: Materials Data on Li4Mn3V3(TeO8)2 by Materials Project

description: Li4V3Mn3(TeO8)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 TeO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Li–O bond distances ranging from 2.00–2.07 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 1.89–2.02 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 MnO6 octahedra, corners with two VO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of V–O bond distances ranging from 1.77–2.19 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.77–2.24 Å. There are three 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 TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.09–2.25 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–O bond distances ranging from 1.97–2.51 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Te–O bond distances ranging from 1.97–2.45 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 V+4.67+, one Mn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two V+4.67+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Mn2+ atoms to form corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Te4+ atom to form distorted corner-sharing OLiMn2Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Te4+ atom.