DOI: 10.17188/1289763
title: Materials Data on Ti2Cu3Te3O16 by Materials Project

description: Ti2Cu3Te3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent CuO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. In the second 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 1.77–2.37 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TiO5 square pyramids and edges with four TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four CuO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TiO5 square pyramid, edges with two equivalent CuO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TiO5 square pyramid, edges with two equivalent CuO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Te6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom.