Materials Data on ReMo2C by Materials Project

Abstract

Mo2ReC 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 Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, corners with six equivalent CRe3Mo3 octahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent CRe3Mo3 octahedra, and faces with six equivalent MoRe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (2.88 Å) and six longer (2.98 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.82 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 2.11 Å. Re is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. C is bonded to three equivalent Mo and three equivalent Re atoms to form CRe3Mo3 octahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, and edges with six equivalent CRe3Mo3 octahedra.