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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmAl2Ni by Materials Project

TmNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.78 Å) and two longer (3.00 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.04–3.25 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Tm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl4Ni by Materials Project

TmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tm–Ni bond lengths are 3.07 Å. There are a spread of Tm–Al bond distances ranging from 2.97–3.40 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Tm and six Al atoms. There are four shorter (2.85 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi4 by Materials Project

TmNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.78–3.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.85 Å. Both Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Tm, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiTm4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.43 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3AlNi8 by Materials Project

Tm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.05 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.21 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm6Ni6 cuboctahedra, corners with fifteen equivalent NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm6Ni6 cuboctahedra, and faces with eleven equivalent NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. Al is bonded to six equivalent Tm and six equivalent Ni atoms to form distorted AlTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗