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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmAl4Ni by Materials Project

SmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.24 Å. There are a spread of Sm–Al bond distances ranging from 3.02–3.35 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.49 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and six Al atoms. There are four shorter (2.90 Å) and two longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Sm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(AlNi3)2 by Materials Project

Sm3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.83 Å) and four longer (3.03 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 3.21 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.60 Å. Both Ni–Al bond lengths are 2.49 Å. Al is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing AlSm6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Al23Ni6 by Materials Project

Sm4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.28 Å. There are a spread of Sm–Al bond distances ranging from 3.07–3.39 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.34 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.76 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.38–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to two Sm, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlSm2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.89–3.18 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm, three Ni, and one Al atom. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, three equivalent Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.77 Å. In the fifth Al site, Al is bonded in a distorted single-bond geometry to three Sm, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Sm, three Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Sm, two Ni, and three Al atoms. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and one Al atom. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Sm, two Ni, and five Al atoms. In the eleventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAl2Ni by Materials Project

SmNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Sm–Ni bond lengths. There are a spread of Sm–Al bond distances ranging from 3.17–3.42 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Al atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Sm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AlNi8 by Materials Project

Sm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.12 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.96 Å) and twelve longer (3.24 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 2.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm, six Ni, and one Al atom to form distorted NiSm5AlNi6 cuboctahedra that share corners with two equivalent AlSm3Ni9 cuboctahedra, corners with nineteen NiSm5AlNi6 cuboctahedra, edges with eight equivalent NiSm5AlNi6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with seventeen NiSm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded to three equivalent Sm, six equivalent Ni, and three equivalent Al atoms to form NiSm3Al3Ni6 cuboctahedra that share corners with three equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm3Al3Ni6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.96 Å. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with six equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. Al is bonded to three equivalent Sm and nine Ni atoms to form distorted AlSm3Ni9 cuboctahedra that share corners with twenty-one NiSm5AlNi6 cuboctahedra, edges with six equivalent AlSm3Ni9 cuboctahedra, and faces with twenty-one NiSm5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗