Materials Data on Hg2Pb(SBr)2 by Materials Project

Abstract

Hg2Pb(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. There are one shorter (3.55 Å) and one longer (3.62 Å) Hg–Br bond lengths. Pb2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing PbSBr3 trigonal pyramids. The Pb–S bond length is 3.06 Å. There are a spread of Pb–Br bond distances ranging from 2.75–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Hg2+ and one Br1- atom. The S–Br bond length is 3.96 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+, one Pb2+, and one Br1- atom. The S–Br bond length is 4.05 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Pb2+ atom.