Materials Data on CuPb5Se4(ClO3)4 by Materials Project

Abstract

CuPb5Se4(O3Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.02 Å. Both Cu–Cl bond lengths are 2.80 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. There are one shorter (3.02 Å) and one longer (3.43 Å) Pb–Cl bond lengths. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.18 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.60+ atoms.