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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Growth and structural transitions of core-shell nanorods in nanocrystalline Al-Ni-Y

Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and strengthening. The local structure, chemistry, and evolution of these features during annealing are reported here. In the as-consolidated state, the nanorods can be either structurally ordered or disordered, yet a consistent chemical patterning is found where the core is primarily Al plus C while the shell is enriched with Y. As annealing time increases, more nanorods transform to an ordered structure as they coarsen while the core composition remains unchanged. In contrast, the shell chemistry transitions from Y-rich to Ni-rich with longer annealing treatments, most likely due to the different diffusivities of Y and Ni in Al. Furthermore, a spatial and chemical correlation between the nanorods and amorphous complexions is observed, suggesting that these complexions serve as preferential nucleation sites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bulk nanocrystalline Al alloys with hierarchical reinforcement structures via grain boundary segregation and complexion formation

Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals often requires non-equilibrium processing routes, which typically limit the specimen size and require large energy budgets. In this study, multiple dopant elements in ternary Al alloys are deliberately selected to enable segregation to the grain boundary region and promote the formation of amorphous complexions. Three different fully dense bulk nanocrystalline Al alloys (Al-Mg-Y, Al-Fe-Y, and Al-Ni-Y) with small grain sizes were successfully fabricated using a simple powder metallurgy approach, with full densification connected directly to the onset of amorphous complexion formation. All the compositions demonstrate densities above 99% with grain sizes <60 nm following consolidation via hot pressing at 585 °C. The very fine grain structure results in excellent mechanical properties, as evidenced by nanoindentation hardness values in the range of 2.2-2.8 GPa. Detailed microstructural characterization verifies the segregation of all dopant species to grain boundaries as well as the formation of amorphous complexions, which suggests their influential role in aiding effective consolidation and endowing thermal stability in the alloys. Moreover, nanorods with a core-shell structure are also observed at the grain boundaries, which likely contribute to the stabilization of the grain structure while also strengthening the materials. Lastly, intermetallic particles with sizes of hundreds of nanometers form in all systems. As a whole, the results presented here demonstrate a general alloy design strategy of segregation and boundary evolution pathway that enables the fabrication of multiple nanocrystalline Al alloys with hierarchical microstructures and improved performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl2Ni by Materials Project

YNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.85 Å) and two longer (3.06 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.08–3.31 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Y and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAlNi by Materials Project

YNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.87 Å) and one longer (2.90 Å) Y–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.19 Å) Y–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms. All Ni–Al bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a 12-coordinate geometry to six equivalent Y, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3AlNi8 by Materials Project

Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with nine NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent NiY3Al3Ni6 cuboctahedra. There are six shorter (2.64 Å) and three longer (2.92 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.92 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.17 Å. The Y–Al bond length is 3.37 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent YAl3Ni9 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent NiY3Al3Ni6 cuboctahedra. In the third Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, faces with two equivalent NiY6Ni6 cuboctahedra, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.92 Å. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY6Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl4Ni by Materials Project

YNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.16 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.37 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.94 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Y and six Al atoms. All Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Y, one Ni, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3Ni by Materials Project

YNiAl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ni, and eleven Al atoms. Both Y–Y bond lengths are 3.65 Å. Both Y–Ni bond lengths are 3.10 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.64 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.36–2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and four equivalent Al atoms. There are two shorter (2.90 Å) and two longer (2.93 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(AlNi3)2 by Materials Project

Al2Ni6Y3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y 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 (3.01 Å) Y–Ni bond lengths. All Y–Al bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Y, 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 in a distorted hexagonal planar geometry to six equivalent Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Al23Ni6 by Materials Project

Al23Ni6Y4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.04–3.38 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.23 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.51 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 2.40–2.72 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.57 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.14 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Y, three equivalent Ni, and six Al atoms. There are two shorter (2.61 Å) and one longer (2.74 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.76 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3Ni2 by Materials Project

YNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Y–Ni bond lengths are 3.12 Å. There are six shorter (3.18 Å) and six longer (3.31 Å) Y–Al bond lengths. In the second Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.84 Å. Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. All Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2AlNi2 by Materials Project

Y2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Al atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Y–Ni bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Y–Al bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to eight equivalent Y and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing AlY8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al19Ni5 by Materials Project

Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 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 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth 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 2.43–2.78 Å. In the sixth 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 2.43–2.77 Å. In the seventh 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 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(AlNi)5 by Materials Project

Y2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.30 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.14 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.32 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.07–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.32 Å. In the fifth Y site, Y is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–3.33 Å. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.78–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.43–2.45 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.49 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Al bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.46–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.51 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ni–Al bond lengths. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.63 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Y and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms.

36 MATERIALS SCIENCE↗