Materials Data on Ba2ZnS3 by Materials Project

Abstract

Ba2ZnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with six BaS7 pentagonal bipyramids, a cornercorner with one ZnS4 tetrahedra, edges with ten BaS7 pentagonal bipyramids, and edges with four equivalent ZnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with three equivalent ZnS4 tetrahedra, edges with eight BaS7 pentagonal bipyramids, edges with three equivalent ZnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.23–3.29 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent ZnS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Zn–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Zn2+ atom to form distorted edge-sharing SBa5Zn octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom.