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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlNi2 by Materials Project

Ni2Al crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to three equivalent Ni and five equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.49 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Al atoms. Both Ni–Ni bond lengths are 2.47 Å. All Ni–Al bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Ni and six equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. Al is bonded in a distorted body-centered cubic geometry to eleven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi by Materials Project

NiAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni is bonded in a 12-coordinate geometry to six equivalent Al atoms. There are four shorter (2.48 Å) and two longer (2.53 Å) Ni–Al bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15 by Materials Project

Ni15Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with eight equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with nine NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to eight Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. There are two shorter (2.52 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.49 Å. In the seventh Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with eight AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with eight NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi3 by Materials Project

Ni3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with fourteen NiAl4Ni8 cuboctahedra, edges with six equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with sixteen NiAl4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with fourteen NiAl4Ni8 cuboctahedra, edges with six equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with sixteen NiAl4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with six equivalent AlNi12 cuboctahedra, corners with twelve NiAl4Ni8 cuboctahedra, edges with eighteen NiAl4Ni8 cuboctahedra, faces with eight equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Ni3 by Materials Project

Ni3Al2 is Heusler-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ni and four equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. All Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Al bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to twelve Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.81 Å. Both Ni–Al bond lengths are 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to nine Ni atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗