Materials Data on Pb2C(SO3)2 by Materials Project

Abstract

Pb2CSO6S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Pb2CSO6 framework. In the Pb2CSO6 framework, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.