Materials Data on P2Ir by Materials Project

Abstract

IrP2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six P2- atoms to form IrP6 octahedra that share corners with eight equivalent IrP6 octahedra, corners with six PPIr3 tetrahedra, and edges with two equivalent IrP6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–P bond distances ranging from 2.34–2.43 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Ir4+ and one P2- atom to form PPIr3 tetrahedra that share corners with three equivalent IrP6 octahedra, corners with thirteen PPIr3 tetrahedra, and an edgeedge with one PPIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. The P–P bond length is 2.24 Å. In the second P2- site, P2- is bonded to three equivalent Ir4+ and one P2- atom to form PPIr3 tetrahedra that share corners with three equivalent IrP6 octahedra, corners with thirteen PPIr3 tetrahedra, and an edgeedge with one PPIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–78°.