Materials Data on BaSnS2 by Materials Project

Abstract

BaSnS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.19–3.24 Å. Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa2Sn2 tetrahedra that share corners with four equivalent SBa2Sn2 tetrahedra, corners with six equivalent SBa4Sn trigonal bipyramids, and edges with two equivalent SBa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn trigonal bipyramids that share corners with six equivalent SBa2Sn2 tetrahedra, corners with four equivalent SBa4Sn trigonal bipyramids, edges with two equivalent SBa2Sn2 tetrahedra, and edges with four equivalent SBa4Sn trigonal bipyramids.