MoRe3 crystallizes in the hexagonal P-6m2 space group. Mo(1) is bonded to six equivalent Mo(1) and six equivalent Re(2) atoms to form MoRe6Mo6 cuboctahedra that share corners with six equivalent Mo(1)Re6Mo6 cuboctahedra, corners with twelve equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Mo(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Re(2)Re9Mo3 cuboctahedra, faces with two equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Mo(1)Re6Mo6 cuboctahedra, and faces with twelve equivalent Re(2)Re9Mo3 cuboctahedra. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(1)Re12 cuboctahedra, corners with twelve equivalent Mo(1)Re6Mo6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with twelve equivalent Re(2)Re9Mo3 cuboctahedra, faces with two equivalent Mo(1)Re6Mo6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with twelve equivalent Re(2)Re9Mo3 cuboctahedra. In the second Re site, Re(2) is bonded to three equivalent Mo(1), three equivalent Re(1), and six equivalent Re(2) atoms to form ReRe9Mo3 cuboctahedra that share corners with eighteen equivalent Re(2)Re9Mo3 cuboctahedra, edges with six equivalent Mo(1)Re6Mo6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Re(2)Re9Mo3 cuboctahedra, faces with six equivalent Mo(1)Re6Mo6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with eight equivalent Re(2)Re9Mo3 cuboctahedra.
MoRe3 crystallizes in the hexagonal P-6m2 space group. Mo(1) is bonded to six equivalent Mo(1) and six equivalent Re(2) atoms to form MoRe6Mo6 cuboctahedra that share corners with six equivalent Mo(1)Re6Mo6 cuboctahedra, corners with twelve equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Mo(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Re(2)Re9Mo3 cuboctahedra, faces with two equivalent Re(1)Re12 cuboctahedra, faces with six equivalent Mo(1)Re6Mo6 cuboctahedra, and faces with twelve equivalent Re(2)Re9Mo3 cuboctahedra. All Mo(1)-Mo(1) bond lengths are 2.78 Å. All Mo(1)-Re(2) bond lengths are 2.83 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(1)Re12 cuboctahedra, corners with twelve equivalent Mo(1)Re6Mo6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with twelve equivalent Re(2)Re9Mo3 cuboctahedra, faces with two equivalent Mo(1)Re6Mo6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with twelve equivalent Re(2)Re9Mo3 cuboctahedra. All Re(1)-Re(1) bond lengths are 2.78 Å. All Re(1)-Re(2) bond lengths are 2.75 Å. In the second Re site, Re(2) is bonded to three equivalent Mo(1), three equivalent Re(1), and six equivalent Re(2) atoms to form ReRe9Mo3 cuboctahedra that share corners with eighteen equivalent Re(2)Re9Mo3 cuboctahedra, edges with six equivalent Mo(1)Re6Mo6 cuboctahedra, edges with six equivalent Re(1)Re12 cuboctahedra, edges with six equivalent Re(2)Re9Mo3 cuboctahedra, faces with six equivalent Mo(1)Re6Mo6 cuboctahedra, faces with six equivalent Re(1)Re12 cuboctahedra, and faces with eight equivalent Re(2)Re9Mo3 cuboctahedra. All Re(2)-Re(2) bond lengths are 2.78 Å.