Materials Data on IrC3 by Materials Project

IrC3 is Covellite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to five C+1.33- atoms to form IrC5 square pyramids that share corners with four equivalent IrC5 square pyramids, corners with five CIr2C2 tetrahedra, and edges with two equivalent IrC5 square pyramids. There are a spread of Ir–C bond distances ranging from 2.01–2.13 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded to three equivalent Ir4+ and one C+1.33- atom to form CIr3C tetrahedra that share corners with two equivalent IrC5 square pyramids, corners with ten CIr2C2 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The C–C bond length is 1.47 Å. In the third C+1.33- site, C+1.33- is bonded to two equivalent Ir4+ and two C+1.33- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC5 square pyramids, corners with six CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra.