Materials Data on AsPb2S3I by Materials Project

Pb2AsS3I crystallizes in the orthorhombic Pnma 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 four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.