Materials Data on Pb3SO6 by Materials Project

Abstract

Pb3O2(SO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Pb–O bond lengths are 2.32 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.22 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.