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DOE OSTI2020

Materials Data on Er(Al10Cr)2 by Materials Project

Er(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Er–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlErAl10Cr cuboctahedra, and faces with six equivalent AlErAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Er and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the second Al site, Al is bonded to one Er, one Cr, and ten Al atoms to form distorted AlErAl10Cr cuboctahedra that share corners with fifteen equivalent AlErAl10Cr cuboctahedra, edges with two equivalent AlErAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlErAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Cr4 by Materials Project

Er6Cr4Al43 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 Cr, and fifteen Al atoms. The Er–Er bond length is 3.38 Å. The Er–Cr bond length is 3.46 Å. There are a spread of Er–Al bond distances ranging from 3.02–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.92 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 2.71–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Cr, and seven Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al41Cr6 by Materials Project

Er6Cr6Al41 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Cr bond length is 3.45 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.40 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to one Er, three Cr, and thirteen Al atoms. The Er–Er bond length is 3.42 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.38 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.47–2.71 Å. In the second Cr site, Cr is bonded to three equivalent Er and nine Al atoms to form distorted CrEr3Al9 cuboctahedra that share corners with three equivalent CrEr3Al9 cuboctahedra, edges with three equivalent AlEr2Al9Cr cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and faces with four AlEr2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.58–2.79 Å. In the third Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.62 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlEr2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are eleven inequivalent Al sites. In the first 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 2.71–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er, two equivalent Cr, and six Al atoms. There are two shorter (2.65 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent Er, one Cr, and nine Al atoms to form distorted AlEr2Al9Cr cuboctahedra that share a cornercorner with one AlEr2Al9Cr cuboctahedra, an edgeedge with one AlEr2Al9Cr cuboctahedra, edges with two equivalent CrEr3Al9 cuboctahedra, faces with three CrEr3Al9 cuboctahedra, and faces with four equivalent AlEr2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.91 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are one shorter (2.69 Å) and one longer (2.99 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with three equivalent AlEr3Al9 cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and a faceface with one AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗