Materials Data on IrC4 by Materials Project

Abstract

IrC4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with two equivalent IrC6 octahedra, corners with fourteen CIr2C2 tetrahedra, and an edgeedge with one IrC6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ir–C bond distances ranging from 2.09–2.41 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra and corners with thirteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There is one shorter (1.47 Å) and one longer (1.52 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 four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–78°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–C bond length. In the third C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with four equivalent IrC6 octahedra and corners with ten CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. The C–C bond length is 1.47 Å. In the fourth C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC6 octahedra, corners with eleven CIrC3 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°.