Materials Data on Pb3SO6 by Materials Project

Abstract

Pb3O2(SO4) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra and edges with two equivalent PbO6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.86 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.27 Å) and one longer (2.42 Å) Pb–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.