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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm(Al2Cr)4 by Materials Project

Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(AlCr)6 by Materials Project

Tm(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.29 Å) and eight longer (3.34 Å) Tm–Cr bond lengths. There are a spread of Tm–Al bond distances ranging from 2.93–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Tm, four Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.59–2.67 Å. In the second Cr site, Cr is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Cr, and three Al atoms. There are one shorter (2.68 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Cr, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43Cr4 by Materials Project

Tm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Cr, and fifteen Al atoms. The Tm–Tm bond length is 3.39 Å. The Tm–Cr bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.65 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 (2.81 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 Tm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 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 AlTm3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 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 Tm, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗