Materials Data on SrZrS3 by Materials Project

Abstract

SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.41 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Zr–S bond distances ranging from 2.55–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms.