Materials Data on Al3Mo by Materials Project

Abstract

MoAl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.84 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with four equivalent MoAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with two equivalent AlAl8Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–3.00 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form distorted MoAl12 cuboctahedra that share edges with two equivalent AlAl8Mo4 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, a faceface with one AlAl8Mo4 cuboctahedra, and faces with two equivalent MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.99 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.83 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.67 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four Mo and eight Al atoms to form distorted AlAl8Mo4 cuboctahedra that share edges with two equivalent MoAl12 cuboctahedra, faces with two equivalent AlAl8Mo4 cuboctahedra, and faces with three MoAl12 cuboctahedra. There are two shorter (2.70 Å) and one longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.89 Å. In the eighth Al site, Al is bonded in a distorted square co-planar geometry to four Mo and six Al atoms. Both Al–Al bond lengths are 2.77 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.74 Å) and one longer (2.82 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Mo and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to three Mo and six Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to five Mo and five Al atoms.