Materials Data on Cu2PbSe2(ClO3)2 by Materials Project

Abstract

PbCu2(SeO3)2Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.93 Å) and two longer (2.67 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.60 Å) Pb–O bond lengths. There are two shorter (3.09 Å) and two longer (3.19 Å) Pb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb2+ atoms.