Materials Data on Ce2Al41Mo3 by Materials Project

Abstract

Ce2Mo3Al41 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.16–3.24 Å. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with two equivalent AlAl12 cuboctahedra, corners with four equivalent MoAl12 cuboctahedra, and edges with six equivalent AlCeAl11 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.59–2.84 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and six Al atoms. There are two shorter (2.75 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve Al atoms. There are a spread of Al–Al bond distances ranging from 3.11–3.13 Å. In the fifth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra and faces with six equivalent AlCeAl11 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded to one Ce and eleven Al atoms to form distorted AlCeAl11 cuboctahedra that share corners with three equivalent AlCeAl11 cuboctahedra, edges with two equivalent AlCeAl11 cuboctahedra, edges with three equivalent MoAl12 cuboctahedra, and faces with five AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. Both Al–Al bond lengths are 2.78 Å.