Materials Data on Ca3Sn2S7 by Materials Project

Abstract

Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.10–3.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–2.93 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sn–S bond distances ranging from 2.47–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.