Materials Data on Ti2Co3Te3O16 by Materials Project

Abstract

Ti2Co3Te3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.37 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.12 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent TeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.27 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 edges with two equivalent CoO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four equivalent CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co4+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co4+ atoms.