Materials Data on Ba2ZrS4 by Materials Project

Abstract

Ba2ZrS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.56 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with seventeen SBa5Zr octahedra, edges with eight equivalent SBa5Zr octahedra, and faces with four equivalent SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. 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 fourteen SBa5Zr octahedra, edges with two equivalent SBa4Zr2 octahedra, and faces with eight SBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–54°.