Materials Data on Ir2S3 by Materials Project

Abstract

Ir2S3 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ir3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing IrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ir–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ir3+ atoms to form a mixture of distorted edge and corner-sharing SIr4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Ir3+ atoms to form a mixture of distorted edge and corner-sharing SIr4 trigonal pyramids.