Materials Data on Cu3TePbO8 by Materials Project

Cu3PbTeO8 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three 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 1.89–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.74 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu2+, one Pb4+, and one Te6+ atom. 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 2-coordinate geometry to three Cu2+, one Pb4+, and one Te6+ atom.