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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErAl3Ni2 by Materials Project

ErNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Er–Ni bond lengths are 3.11 Å. There are six shorter (3.16 Å) and six longer (3.29 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.82 Å. Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(AlNi3)2 by Materials Project

Er3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Er–Ni bond lengths. All Er–Al bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Er, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl2Ni by Materials Project

ErNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.79 Å) and two longer (3.02 Å) Er–Ni bond lengths. There are a spread of Er–Al bond distances ranging from 3.05–3.27 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Er 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 Er and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl4Ni by Materials Project

ErNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.33 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Er and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three equivalent Er, one Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.91 Å. In the third Al site, Al is bonded in a distorted q6 geometry to four equivalent Er and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Al3Ni)3 by Materials Project

ErNi3Al9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ni and eleven Al atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Er–Ni bond lengths. There are a spread of Er–Al bond distances ranging from 2.98–3.15 Å. Ni is bonded in a 8-coordinate geometry to two equivalent Er and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.62 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Er, three equivalent Ni, and seven Al atoms. There are three shorter (2.81 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and six Al atoms. Both Al–Al bond lengths are 2.64 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni and seven Al atoms. There are three shorter (2.83 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Er, three equivalent Ni, and seven Al atoms. All Al–Al bond lengths are 2.80 Å. In the sixth Al site, Al is bonded in a linear geometry to two equivalent Ni and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.17 Å. All Er–Al bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi by Materials Project

AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Er–Er bond lengths. There are a spread of Er–Ni bond distances ranging from 2.93–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. The Er–Er bond length is 2.98 Å. There are a spread of Er–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er and six Al atoms to form NiEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Ni4 cuboctahedra, corners with fourteen NiEr6Al6 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with four equivalent NiEr6Al2Ni4 cuboctahedra, and faces with fourteen AlEr6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al6 cuboctahedra, corners with ten AlEr6Al2Ni4 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with ten NiEr6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to six Er, four equivalent Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with six NiEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Ni4 cuboctahedra, edges with six NiEr6Al6 cuboctahedra, faces with eight equivalent NiEr6Al2Ni4 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted AlEr6Al2Ni4 cuboctahedra that share corners with four equivalent AlEr6Al4Ni2 cuboctahedra, corners with eight NiEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Ni4 cuboctahedra, faces with eight AlEr6Al2Ni4 cuboctahedra, and faces with twelve NiEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Al2Ni4 cuboctahedra, corners with ten NiEr6Al2Ni4 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.74 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi by Materials Project

AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.10–3.23 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.15 Å. There are three shorter (3.11 Å) and two longer (3.14 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are a spread of Er–Ni bond distances ranging from 2.91–3.07 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted NiEr6Al4Ni2 cuboctahedra that share corners with four equivalent NiEr6Al2Ni4 cuboctahedra, corners with eight AlEr6Ni6 cuboctahedra, edges with six equivalent NiEr6Al4Ni2 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with twelve AlEr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.72 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al4Ni2 cuboctahedra, corners with ten AlEr6Al4Ni2 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Ni6 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.72 Å) Ni–Ni bond lengths. There are one shorter (2.51 Å) and one longer (2.75 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with four equivalent NiEr6Al4Ni2 cuboctahedra, corners with fourteen AlEr6Ni6 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with four equivalent AlEr6Al4Ni2 cuboctahedra, and faces with fourteen NiEr6Al4Ni2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Ni6 cuboctahedra, corners with ten NiEr6Al4Ni2 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with ten AlEr6Ni6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Er, two equivalent Ni, and four equivalent Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with six AlEr6Ni6 cuboctahedra, corners with twelve NiEr6Al4Ni2 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with eight equivalent AlEr6Al4Ni2 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗