Materials Data on SbPb2S2I3 by Materials Project

Pb2SbS2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.94 Å) and one longer (3.12 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.17–3.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three S2- and five I1- atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.50–3.78 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.44 Å) and two longer (2.66 Å) Sb–S bond lengths. Both Sb–I bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to two Pb2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SSb2Pb2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three 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 2-coordinate geometry to four Pb2+ and two equivalent Sb3+ atoms.