DOI: 10.17188/1298897
title: Materials Data on Li4V3Cr3(TeO8)2 by Materials Project

description: Li4V3Cr3(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 CrO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 2.00–2.08 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 1.83–1.98 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 1.82–1.98 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 VO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ 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, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the second V5+ site, V5+ 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 two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.89–2.08 Å. In the third V5+ site, V5+ 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 two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. There are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 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, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 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, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Te–O bond distances ranging from 2.04–2.40 Å. In the second Te1+ site, Te1+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Te–O bond distances ranging from 2.06–2.36 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 V5+, one Cr+3.67+, and one Te1+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Te1+ atom to form distorted corner-sharing OLiCr2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Cr+3.67+ atoms to form distorted corner-sharing OLiVCr2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+3.67+ atom to form distorted corner-sharing OLiV2Cr tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Te1+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom to form distorted corner-sharing OLiVCrTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom.