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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er(Al2Mo)2 by Materials Project

Er(MoAl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to twelve Al atoms. There are four shorter (2.91 Å) and eight longer (3.25 Å) Er–Al bond lengths. Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Al atoms. Both Mo–Mo bond lengths are 2.67 Å. All Mo–Al bond lengths are 2.78 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. There are two shorter (2.62 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. Both Al–Al bond lengths are 2.62 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. There are one shorter (2.62 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. The Al–Al bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Mo4 by Materials Project

Er6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mo, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mo bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 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 Er, 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 Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 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 Er, 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 Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗