Materials Data on Ti3Sn5S12 by Materials Project

Abstract

Ti3Sn5S12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.51 Å. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.36–2.54 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. There are five inequivalent Sn+2.40+ sites. In the first Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.02 Å. In the second Sn+2.40+ site, Sn+2.40+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.15 Å. In the third Sn+2.40+ site, Sn+2.40+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.10 Å. In the fourth Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the fifth Sn+2.40+ site, Sn+2.40+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn+2.40+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn+2.40+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Sn+2.40+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Sn+2.40+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Sn+2.40+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ti4+ and one Sn+2.40+ atom.