Materials Data on Ti3Cu3(TeO8)2 by Materials Project

Abstract

Ti3Cu3(TeO8)2 is beta Vanadium nitride-derived structured and 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 to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 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 TiO6 octahedra, corners with four equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti4+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cu+2.67+ and one Te6+ atom.