Materials Data on Zn3Cu3(TeO6)2 by Materials Project

Abstract

Cu3Zn3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+, two equivalent Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu2+, one Zn2+, and one Te6+ atom.