DOI: 10.17188/1302817
title: Materials Data on V3Co3(TeO8)2 by Materials Project

description: V3Co3(TeO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with four CoO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.69–2.22 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.44 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.97–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.90–2.05 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one V5+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V5+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+, one Co3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co3+, and one Te4+ atom.