Materials Data on Ba3Zr2S7 by Materials Project

Abstract

Ba3Zr2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.13–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.51–3.58 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted face and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom.