Materials Data on CuTe2PbO7 by Materials Project

Abstract

CuPbTe2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.12 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms.