DOI: 10.17188/1280580
title: Materials Data on Co3TeO6 by Materials Project

description: Co3TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.60 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two CoO6 octahedra, corners with three equivalent TeO6 octahedra, a cornercorner with one CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TeO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–77°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 2.00–2.40 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, corners with four TeO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 1.95–2.00 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 CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.94 Å) and four longer (1.98 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCo3Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.67+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCo3Te tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the ninth O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form distorted corner-sharing OCo3Te tetrahedra.