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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy(Al2Cr)4 by Materials Project

Dy(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Dy–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cr is bonded to two equivalent Dy, two equivalent Cr, and eight Al atoms to form distorted CrDy2Al8Cr2 cuboctahedra that share corners with eight equivalent AlDy2Al6Cr4 cuboctahedra, corners with ten equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent AlDy2Al6Cr4 cuboctahedra, faces with six equivalent CrDy2Al8Cr2 cuboctahedra, and faces with eight equivalent AlDy2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 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 to two equivalent Dy, four equivalent Cr, and six Al atoms to form distorted AlDy2Al6Cr4 cuboctahedra that share corners with eight equivalent CrDy2Al8Cr2 cuboctahedra, corners with ten equivalent AlDy2Al6Cr4 cuboctahedra, edges with three equivalent AlDy2Al6Cr4 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, faces with seven equivalent AlDy2Al6Cr4 cuboctahedra, and faces with eight equivalent CrDy2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Al43Cr4 by Materials Project

Dy6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 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 (2.81 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 Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 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 AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗