DOI: 10.17188/1733149
title: Materials Data on BaSn2S3 by Materials Project

description: BaSn2S3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.47 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 octahedra that share a cornercorner with one SnS5 square pyramid and edges with two equivalent BaS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.10–3.53 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. There are eight inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share a cornercorner with one BaS6 octahedra and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sn–S bond distances ranging from 2.81–3.18 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.75 Å) and two longer (2.82 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.75 Å) Sn–S bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.75 Å) Sn–S bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Sn–S bond lengths. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.59 Å) and two longer (2.74 Å) Sn–S bond lengths. In the seventh Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.60 Å) and two longer (2.72 Å) Sn–S bond lengths. In the eighth Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.71 Å) Sn–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+ and two equivalent Sn2+ atoms to form distorted SBa2Sn2 tetrahedra that share corners with four SBa2Sn3 square pyramids, corners with two equivalent SBa2Sn2 tetrahedra, and edges with two equivalent SBa4Sn square pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sn2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sn2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two equivalent Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sn2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sn2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sn2+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Ba2+ and three Sn2+ atoms to form distorted SBa2Sn3 square pyramids that share corners with two equivalent SBa2Sn2 tetrahedra and edges with two equivalent SBa2Sn3 square pyramids. In the tenth S2- site, S2- is bonded to four Ba2+ and one Sn2+ atom to form distorted SBa4Sn square pyramids that share corners with two equivalent SBa4Sn square pyramids, corners with two equivalent SBa2Sn2 tetrahedra, corners with two equivalent SBa4Sn trigonal bipyramids, edges with three SBa4Sn square pyramids, and an edgeedge with one SBa4Sn trigonal bipyramid. In the eleventh S2- site, S2- is bonded to four Ba2+ and one Sn2+ atom to form SBa4Sn square pyramids that share corners with two equivalent SBa4Sn square pyramids, corners with two equivalent SBa4Sn trigonal bipyramids, edges with three SBa4Sn square pyramids, edges with two equivalent SBa2Sn2 tetrahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. In the twelfth S2- site, S2- is bonded to four Ba2+ and one Sn2+ atom to form a mixture of edge and corner-sharing SBa4Sn trigonal bipyramids.