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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbAlNi by Materials Project

TbNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.86 Å) and one longer (2.95 Å) Tb–Ni bond lengths. There are two shorter (3.11 Å) and four longer (3.20 Å) Tb–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Al atoms. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Al atoms. All Ni–Al bond lengths are 2.77 Å. Al is bonded in a 12-coordinate geometry to six equivalent Tb, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl4Ni by Materials Project

TbNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 3.17 Å. There are a spread of Tb–Al bond distances ranging from 2.99–3.36 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.95 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Tb and six Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tb, one Ni, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl3Ni2 by Materials Project

TbNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tb–Ni bond lengths are 3.13 Å. There are six shorter (3.20 Å) and six longer (3.31 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.85 Å. Ni is bonded in a 9-coordinate geometry to three Tb and six Al atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTb4Ni4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl8Ni3 by Materials Project

TbNi3Al8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 2.93 Å. There are a spread of Tb–Al bond distances ranging from 2.95–3.46 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ni and seven Al atoms. Both Ni–Ni bond lengths are 2.99 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.53 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and eleven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.80–3.08 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, two Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Tb, one Ni, and eight Al atoms. There are four shorter (2.87 Å) and four longer (2.89 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, four Ni, and three Al atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Tb, five Ni, and six Al atoms. There are one shorter (2.64 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Ni, and seven Al atoms. The Al–Al bond length is 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(AlNi3)2 by Materials Project

Tb3Ni6Al2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.80 Å) and four longer (3.00 Å) Tb–Ni bond lengths. All Tb–Al bond lengths are 3.19 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tb, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded to six equivalent Tb and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing AlTb6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlNi4 by Materials Project

TbNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.16 Å. All Tb–Al bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.46 Å. Both Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing NiTb4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlNi4 by Materials Project

TbNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.91 Å) and twelve longer (3.17 Å) Tb–Ni bond lengths. All Tb–Al bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Al atoms to form NiTb3Al3Ni6 cuboctahedra that share corners with nine equivalent AlTb3Ni9 cuboctahedra, corners with twelve equivalent NiTb4Al2Ni6 cuboctahedra, edges with six equivalent NiTb3Al3Ni6 cuboctahedra, faces with three equivalent AlTb3Ni9 cuboctahedra, and faces with twenty NiTb3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.91 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Al atoms to form distorted NiTb4Al2Ni6 cuboctahedra that share corners with four equivalent AlTb3Ni9 cuboctahedra, corners with twenty NiTb3Al3Ni6 cuboctahedra, edges with ten equivalent NiTb4Al2Ni6 cuboctahedra, faces with six equivalent AlTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Al3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Tb and nine Ni atoms to form distorted AlTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Al3Ni6 cuboctahedra, edges with six equivalent AlTb3Ni9 cuboctahedra, faces with two equivalent AlTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗