Materials Data on Pb5(SI3)2 by Materials Project

Abstract

Pb5S2I6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Pb–S bond length is 2.74 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Pb–S bond lengths. Both Pb–I bond lengths are 3.58 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–I bond lengths. S2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing SPb4 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.