Materials Data on Ge2S3I2 by Materials Project

Abstract

Ge2S3I2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two Ge2S3I2 clusters. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. The Ge–I bond length is 2.53 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent S2- and one I1- atom to form corner-sharing GeS3I tetrahedra. All Ge–S bond lengths are 2.25 Å. The Ge–I bond length is 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ge4+ atom.