Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Re(1) atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent Mo(1)Re3Mo9 cuboctahedra, corners with six equivalent C(1)Re3Mo3 octahedra, edges with six equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent C(1)Re3Mo3 octahedra, and faces with six equivalent Mo(1)Re3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent C(1) atoms. Re(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent C(1) atoms. C(1) is bonded to three equivalent Mo(2) and three equivalent Re(1) atoms to form CRe3Mo3 octahedra that share corners with six equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent Mo(1)Re3Mo9 cuboctahedra, and edges with six equivalent C(1)Re3Mo3 octahedra.
Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Re(1) atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent Mo(1)Re3Mo9 cuboctahedra, corners with six equivalent C(1)Re3Mo3 octahedra, edges with six equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent C(1)Re3Mo3 octahedra, and faces with six equivalent Mo(1)Re3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 17-18°. All Mo(1)-Mo(2) bond lengths are 2.88 Å. All Mo(1)-Mo(1) bond lengths are 2.98 Å. All Mo(1)-Re(1) bond lengths are 2.82 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent C(1) atoms. All Mo(2)-C(1) bond lengths are 2.11 Å. Re(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) and three equivalent C(1) atoms. All Re(1)-C(1) bond lengths are 2.10 Å. C(1) is bonded to three equivalent Mo(2) and three equivalent Re(1) atoms to form CRe3Mo3 octahedra that share corners with six equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent Mo(1)Re3Mo9 cuboctahedra, and edges with six equivalent C(1)Re3Mo3 octahedra.