Materials Data on SnGeS3 by Materials Project

Abstract

SnGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SnGeS3 sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.25 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Ge4+ atom.