Materials Data on Cu2Te2Pb(ClO3)2 by Materials Project

Abstract

PbCu2(TeO3)2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There is two shorter (1.95 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–Cl bond distances ranging from 2.32–2.95 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.88 Å. There are one shorter (3.00 Å) and one longer (3.01 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.94 Å) and one longer (2.36 Å) Te–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb2+ atoms.