Materials Data on SbPb2S2I3 by Materials Project

Abstract

Pb2SbS2I3 crystallizes in the monoclinic P2_1/c 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 three S2- and five I1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.03 Å. There are a spread of Pb–I bond distances ranging from 3.38–3.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.87 Å) and one longer (3.24 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.13–4.02 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two I1- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.60 Å. There are one shorter (3.39 Å) and one longer (3.59 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three Pb2+ atoms.