Materials Data on Ba3SnS4 by Materials Project

Abstract

Ba3SnS4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with six equivalent BaS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.17 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and edges with twelve equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ba2+ atoms to form SBa6 octahedra that share corners with six equivalent SBa6 octahedra and edges with twelve SBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Ba bond lengths are 3.17 Å. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.