Materials Data on CaZrS3 by Materials Project

Abstract

CaZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.42 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.56 Å) and two longer (2.58 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SCa2Zr2 trigonal pyramids.