Materials Data on CuH2PbSO6 by Materials Project

Abstract

CuPbH2SO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent PbO8 hexagonal bipyramids, corners with five equivalent SO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.42–3.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five equivalent PbO8 hexagonal bipyramids, corners with two equivalent CuO6 octahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb2+, and one H1+ atom.