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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
CoCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Co–O bond distances ranging from 2.03–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded to two Co4+, one Cu2+, and one Te4+ atom to form distorted corner-sharing OCo2CuTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom.
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.