Materials Data on Mo2IrC by Materials Project

Abstract

Mo2IrC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, corners with six equivalent CMo3Ir3 octahedra, edges with six equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent CMo3Ir3 octahedra, and faces with six equivalent MoMo9Ir3 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.86 Å) and six longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.86 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.15 Å. Ir is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Ir–C bond lengths are 2.12 Å. C is bonded to three equivalent Mo and three equivalent Ir atoms to form CMo3Ir3 octahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent MoMo9Ir3 cuboctahedra, and edges with six equivalent CMo3Ir3 octahedra.