Materials Data on U6Al39Mo8 by Materials Project
U6Mo8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to one U, three Mo, and thirteen Al atoms. The U–U bond length is 3.18 Å. There are two shorter (3.28 Å) and one longer (3.63 Å) U–Mo bond lengths. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent U and nine Al atoms to form a mixture of distorted face and corner-sharing MoU3Al9 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.64–2.77 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the third Mo site, Mo is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.52–2.74 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Mo, and three equivalent Al atoms. There are one shorter (2.70 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two Mo, and two Al atoms. There are one shorter (2.87 Å) and one longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. There are two shorter (2.78 Å) and two longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, two equivalent Mo, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Mo atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms.