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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(Al2Cr)4 by Materials Project

Al8Cr4Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Y–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Y–Al bond lengths. Cr is bonded to two equivalent Y, two equivalent Cr, and eight Al atoms to form distorted CrY2Al8Cr2 cuboctahedra that share corners with eight equivalent AlY2Al6Cr4 cuboctahedra, corners with ten equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, edges with four equivalent AlY2Al6Cr4 cuboctahedra, faces with six equivalent CrY2Al8Cr2 cuboctahedra, and faces with eight equivalent AlY2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.91 Å. In the second Al site, Al is bonded to two equivalent Y, four equivalent Cr, and six Al atoms to form distorted AlY2Al6Cr4 cuboctahedra that share corners with eight equivalent CrY2Al8Cr2 cuboctahedra, corners with ten equivalent AlY2Al6Cr4 cuboctahedra, edges with three equivalent AlY2Al6Cr4 cuboctahedra, edges with four equivalent CrY2Al8Cr2 cuboctahedra, faces with seven equivalent AlY2Al6Cr4 cuboctahedra, and faces with eight equivalent CrY2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Al10Cr)2 by Materials Project

Al20Cr2Y crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.12 Å) and twelve longer (3.21 Å) Y–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 AlYAl10Cr cuboctahedra, and faces with six equivalent AlYAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.82 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the third Al site, Al is bonded to one Y, one Cr, and ten Al atoms to form distorted AlYAl10Cr cuboctahedra that share corners with fifteen equivalent AlYAl10Cr cuboctahedra, edges with two equivalent AlYAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlYAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Al43Cr4 by Materials Project

Y6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Cr, and fifteen Al atoms. The Y–Y bond length is 3.39 Å. The Y–Cr bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Y 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 (2.64 Å) and six longer (2.78 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 Y, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 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 AlY3Al9 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 Y, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Cr, and seven Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗