Materials Data on Co3Cu3(TeO6)2 by Materials Project

Co3Cu3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are four shorter (2.06 Å) and two longer (2.29 Å) Co–O bond lengths. 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. 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 two equivalent Co+3.33+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+, two equivalent Cu2+, and one Te4+ atom.