Materials Data on Th6Al43Mo4 by Materials Project

Abstract

Th6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to one Th, one Mo, and fifteen Al atoms. The Th–Th bond length is 3.48 Å. The Th–Mo bond length is 3.58 Å. There are a spread of Th–Al bond distances ranging from 3.11–3.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Th and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.74 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Th, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to four equivalent Th and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.89 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two Al atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Th and nine Al atoms to form a mixture of face and corner-sharing AlTh3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two equivalent Al atoms.