Materials Data on CuTePb3CO10 by Materials Project

Abstract

CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.