Materials Data on As4(Pb3S5)3 by Materials Project

Abstract

As4(Pb3S5)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing PbS7 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.20 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom.