DOI: 10.17188/1274276
title: Materials Data on Al22Mo5 by Materials Project

description: Al22Mo5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three 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 2.64–2.96 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with six AlAl9Mo3 cuboctahedra, edges with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.92 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with six MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.88 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mo and three Al atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.82 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.80 Å. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the seventh Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with ten AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are one shorter (2.86 Å) and two longer (2.88 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four equivalent Mo and one Al atom. The Al–Al bond length is 2.72 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five MoAl12 cuboctahedra, corners with seven AlAl9Mo3 cuboctahedra, edges with four AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four MoAl12 cuboctahedra. The Al–Al bond length is 2.87 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.