Materials Data on In2Sn3S7 by Materials Project

Abstract

In2Sn3S7 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent SnS6 octahedra, a cornercorner with one SnS6 pentagonal pyramid, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of In–S bond distances ranging from 2.58–2.69 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, edges with six InS6 octahedra, and edges with three equivalent SnS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three InS6 octahedra and edges with four equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–S bond distances ranging from 2.57–2.68 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with three InS6 octahedra, edges with three equivalent InS6 octahedra, and edges with four equivalent SnS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sn–S bond distances ranging from 2.82–3.10 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.21 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn+2.67+ atoms. In the second S2- site, S2- is bonded to three equivalent In3+ and two equivalent Sn+2.67+ atoms to form distorted SIn3Sn2 square pyramids that share corners with four equivalent SSn5 trigonal bipyramids, edges with four equivalent SIn3Sn2 square pyramids, and an edgeedge with one SSn5 trigonal bipyramid. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Sn+2.67+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.67+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Sn+2.67+ atoms. In the seventh S2- site, S2- is bonded to five Sn+2.67+ atoms to form distorted SSn5 trigonal bipyramids that share corners with four equivalent SIn3Sn2 square pyramids, an edgeedge with one SIn3Sn2 square pyramid, and edges with four equivalent SSn5 trigonal bipyramids.