Materials Data on Al8Mo3 by Materials Project

Abstract

Al8Mo3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.64–3.00 Å. In the second 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 2.56–2.98 Å. There are four inequivalent Al sites. In the first 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 2.66–2.94 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.96 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Mo and eight Al atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to five equivalent Mo and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Al–Al bond lengths.