Materials Data on Cr2Ir2C by Materials Project

Abstract

Cr2Ir2C is H-Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cr2Ir2C sheets oriented in the (0, 0, 1) direction. Cr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent C atoms. All Cr–Ir bond lengths are 2.61 Å. All Cr–C bond lengths are 1.96 Å. Ir is bonded to three equivalent Cr atoms to form distorted IrCr3 cuboctahedra that share corners with six equivalent IrCr3 cuboctahedra, corners with six equivalent CCr6 octahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with twelve equivalent IrCr3 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with two equivalent IrCr3 cuboctahedra.