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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3TePbO7 by Materials Project

Cu3PbTeO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent PbO7 pentagonal bipyramids, edges with two equivalent TeO6 octahedra, edges with three equivalent CuO6 octahedra, and an edgeedge with one PbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.09 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Pb–O bond distances ranging from 2.46–2.97 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PbO7 pentagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗