Materials Data on CuPbSO6 by Materials Project

Abstract

CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom.