Materials Data on Mo3Ru2 by Materials Project
Mo3Ru2 is beta Uranium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to eight Mo and seven Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.20 Å. There are a spread of Mo–Ru bond distances ranging from 2.84–3.16 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to seven Mo and eight Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.62–3.20 Å. There are a spread of Mo–Ru bond distances ranging from 2.81–3.11 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and five Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.59–3.13 Å. There are a spread of Mo–Ru bond distances ranging from 2.66–2.98 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and five Ru atoms. There are a spread of Mo–Mo bond distances ranging from 2.64–3.06 Å. There are a spread of Mo–Ru bond distances ranging from 2.67–3.01 Å. In the fifth Mo site, Mo is bonded in a 7-coordinate geometry to nine Mo and five Ru atoms. Both Mo–Mo bond lengths are 2.48 Å. There are a spread of Mo–Ru bond distances ranging from 2.73–2.82 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to seven Mo and seven Ru atoms. There are a spread of Mo–Ru bond distances ranging from 2.47–2.80 Å. In the seventh Mo site, Mo is bonded in a 7-coordinate geometry to nine Mo and five Ru atoms. There are three shorter (2.75 Å) and two longer (2.83 Å) Mo–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Mo and six Ru atoms to form RuMo6Ru6 cuboctahedra that share corners with sixteen RuMo9Ru3 cuboctahedra, edges with two equivalent RuMo6Ru6 cuboctahedra, and faces with four equivalent RuMo9Ru3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to eight Mo and four equivalent Ru atoms to form RuMo8Ru4 cuboctahedra that share corners with sixteen RuMo9Ru3 cuboctahedra, edges with two equivalent RuMo8Ru4 cuboctahedra, and faces with four equivalent RuMo9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.63 Å. In the third Ru site, Ru is bonded to nine Mo and three Ru atoms to form RuMo9Ru3 cuboctahedra that share corners with eleven RuMo8Ru4 cuboctahedra, edges with three equivalent RuMo9Ru3 cuboctahedra, and faces with seven RuMo6Ru6 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.80 Å) Ru–Ru bond lengths. In the fourth Ru site, Ru is bonded to nine Mo and three Ru atoms to form RuMo9Ru3 cuboctahedra that share corners with eleven RuMo6Ru6 cuboctahedra, edges with three equivalent RuMo9Ru3 cuboctahedra, and faces with seven RuMo8Ru4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.75 Å) Ru–Ru bond lengths. In the fifth Ru site, Ru is bonded in a distorted linear geometry to nine Mo and five Ru atoms.