Materials Data on IrS2 by Materials Project
IrS2 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 S2- atoms to form IrS6 octahedra that share corners with eight IrS6 octahedra, a cornercorner with one SIr3S tetrahedra, and edges with two equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.31–2.41 Å. In the second Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with four equivalent IrS6 octahedra, corners with two equivalent SIr3S tetrahedra, and edges with four equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.34–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ir4+ and one S2- atom to form distorted SIr3S tetrahedra that share corners with three IrS6 octahedra and corners with six equivalent SIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The S–S bond length is 2.38 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ir4+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.