Materials Data on Ca2Sn3S8 by Materials Project

Abstract

Ca2Sn3S8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.95 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.56 Å) and two longer (2.62 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.