Materials Data on IrC4 by Materials Project

Abstract

IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.