Materials Data on Ba6Zr(Zn3S7)2 by Materials Project

Abstract

Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.60 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.62 Å) Zr–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with six equivalent SBa5Zr octahedra, edges with two equivalent SBa5Zr octahedra, and faces with four SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Zr4+ atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent SBa4Zr2 octahedra and faces with eight equivalent SBa5Zr octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Zn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to four equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and three Zn2+ atoms.