Materials Data on IrSe2 by Materials Project

Abstract

IrSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.45–2.54 Å. In the second Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.