Materials Data on Lu6Al43Mo4 by Materials Project

Abstract

Lu6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Mo, and fifteen Al atoms. The Lu–Lu bond length is 3.40 Å. The Lu–Mo bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 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 Lu, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, 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 Lu and nine Al atoms to form a mixture of face and corner-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and six Al atoms.