Materials Data on Si3P3Ir by Materials Project

Abstract

IrSi3P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ir5+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ir5+, two Si4-, and one P+2.33+ atom to form distorted corner-sharing SiSi2PIr tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. The Si–P bond length is 2.30 Å. In the second Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.26 Å) and one longer (2.28 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a single-bond geometry to one Si4- atom. In the third P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms.