MoRe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Re(2) and eight equivalent Re(1) atoms to form MoRe12 cuboctahedra that share corners with four equivalent Mo(1)Re12 cuboctahedra, corners with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with six equivalent Re(2)Re8Mo4 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Mo(1), four equivalent Re(1), and four equivalent Re(2) atoms to form ReRe8Mo4 cuboctahedra that share corners with twelve equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, and faces with ten equivalent Re(1)Re8Mo4 cuboctahedra. In the second Re site, Re(2) is bonded to four equivalent Mo(1) and eight equivalent Re(1) atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent Re(2)Re8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, faces with six equivalent Mo(1)Re12 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra.
MoRe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Re(2) and eight equivalent Re(1) atoms to form MoRe12 cuboctahedra that share corners with four equivalent Mo(1)Re12 cuboctahedra, corners with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with six equivalent Re(2)Re8Mo4 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. All Mo(1)-Re(2) bond lengths are 2.79 Å. All Mo(1)-Re(1) bond lengths are 2.79 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Mo(1), four equivalent Re(1), and four equivalent Re(2) atoms to form ReRe8Mo4 cuboctahedra that share corners with twelve equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, and faces with ten equivalent Re(1)Re8Mo4 cuboctahedra. All Re(1)-Re(1) bond lengths are 2.79 Å. All Re(1)-Re(2) bond lengths are 2.79 Å. In the second Re site, Re(2) is bonded to four equivalent Mo(1) and eight equivalent Re(1) atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent Re(2)Re8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, faces with six equivalent Mo(1)Re12 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra.