DOI: 10.17188/1292340
title: Materials Data on Fe3Co3(TeO8)2 by Materials Project

description: Fe3Co3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.97–2.22 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–O bond distances ranging from 1.84–2.07 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.83–2.10 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 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 1.91–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+3.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Co+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Te6+ atom.