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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
Pb2CoTeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Co–O bond lengths are 2.14 Å. Pb2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.93 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 2-coordinate geometry to one Co4+, three equivalent Pb2+, and one Te4+ atom.
Pb2CoTeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.13 Å) and two longer (2.14 Å) Co–O bond lengths. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.16 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom.