Mo2Ru is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 15-coordinate geometry to one Mo(1), two equivalent Mo(2), six equivalent Mo(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(2), and four equivalent Ru(2) atoms. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to two equivalent Mo(3), three equivalent Mo(1), one Ru(1), and four equivalent Ru(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Mo(1), four equivalent Mo(3), and four equivalent Ru(2) atoms to form RuMo8Ru4 cuboctahedra that share corners with sixteen equivalent Ru(2)Mo10Ru2 cuboctahedra, edges with two equivalent Ru(1)Mo8Ru4 cuboctahedra, and faces with four equivalent Ru(2)Mo10Ru2 cuboctahedra. In the second Ru site, Ru(2) is bonded to two equivalent Mo(1), four equivalent Mo(2), four equivalent Mo(3), one Ru(1), and one Ru(2) atom to form RuMo10Ru2 cuboctahedra that share corners with four equivalent Ru(1)Mo8Ru4 cuboctahedra, corners with seven equivalent Ru(2)Mo10Ru2 cuboctahedra, edges with three equivalent Ru(2)Mo10Ru2 cuboctahedra,  a faceface with one Ru(1)Mo8Ru4 cuboctahedra, and faces with six equivalent Ru(2)Mo10Ru2 cuboctahedra.
Mo2Ru is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 15-coordinate geometry to one Mo(1), two equivalent Mo(2), six equivalent Mo(3), two equivalent Ru(1), and four equivalent Ru(2) atoms. The Mo(1)-Mo(1) bond length is 2.93 Å. Both Mo(1)-Mo(2) bond lengths are 2.62 Å. There are four shorter (3.08 Å) and two longer (3.19 Å) Mo(1)-Mo(3) bond lengths. Both Mo(1)-Ru(1) bond lengths are 2.89 Å. All Mo(1)-Ru(2) bond lengths are 2.94 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(2), and four equivalent Ru(2) atoms. The Mo(2)-Mo(2) bond length is 2.61 Å. There are a spread of Mo(2)-Ru(2) bond distances ranging from 2.67-2.71 Å. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to two equivalent Mo(3), three equivalent Mo(1), one Ru(1), and four equivalent Ru(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(3)-Mo(3) bond length. The Mo(3)-Ru(1) bond length is 2.74 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Mo(3)-Ru(2) bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Mo(1), four equivalent Mo(3), and four equivalent Ru(2) atoms to form RuMo8Ru4 cuboctahedra that share corners with sixteen equivalent Ru(2)Mo10Ru2 cuboctahedra, edges with two equivalent Ru(1)Mo8Ru4 cuboctahedra, and faces with four equivalent Ru(2)Mo10Ru2 cuboctahedra. All Ru(1)-Ru(2) bond lengths are 2.64 Å. In the second Ru site, Ru(2) is bonded to two equivalent Mo(1), four equivalent Mo(2), four equivalent Mo(3), one Ru(1), and one Ru(2) atom to form RuMo10Ru2 cuboctahedra that share corners with four equivalent Ru(1)Mo8Ru4 cuboctahedra, corners with seven equivalent Ru(2)Mo10Ru2 cuboctahedra, edges with three equivalent Ru(2)Mo10Ru2 cuboctahedra,  a faceface with one Ru(1)Mo8Ru4 cuboctahedra, and faces with six equivalent Ru(2)Mo10Ru2 cuboctahedra. The Ru(2)-Ru(2) bond length is 2.71 Å.