Materials Data on SbAsIr by Materials Project

Abstract

IrSbAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb2- and three equivalent As3- atoms to form IrSb3As3 octahedra that share corners with eight equivalent IrSb3As3 octahedra, corners with three equivalent SbAsIr3 tetrahedra, corners with three equivalent AsSbIr3 tetrahedra, and edges with two equivalent IrSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ir–Sb bond distances ranging from 2.61–2.64 Å. There are two shorter (2.55 Å) and one longer (2.56 Å) Ir–As bond lengths. Sb2- is bonded to three equivalent Ir5+ and one As3- atom to form SbAsIr3 tetrahedra that share corners with three equivalent IrSb3As3 octahedra, corners with four equivalent SbAsIr3 tetrahedra, corners with nine equivalent AsSbIr3 tetrahedra, and an edgeedge with one SbAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 71–82°. The Sb–As bond length is 2.69 Å. As3- is bonded to three equivalent Ir5+ and one Sb2- atom to form distorted AsSbIr3 tetrahedra that share corners with three equivalent IrSb3As3 octahedra, corners with four equivalent AsSbIr3 tetrahedra, corners with nine equivalent SbAsIr3 tetrahedra, and an edgeedge with one AsSbIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°.