Materials Data on Ba3Zr2S7 by Materials Project

Abstract

Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.52 Å. In the second 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 3.13–3.48 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Zr–S bond distances ranging from 2.53–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Zr4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms.