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DOE OSTI2020

Materials Data on Mn6Al31Ni2 by Materials Project

Al31Mn6Ni2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share faces with two equivalent AlMn2Al8Ni2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.46–2.79 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.54 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.97 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.51–2.78 Å. Ni is bonded in a 12-coordinate geometry to one Ni and eleven Al atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–Al bond distances ranging from 2.45–2.91 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.03 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.44–2.97 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.04 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn, one Ni, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the eighth Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the ninth Al site, Al is bonded in a 5-coordinate geometry to one Mn, two equivalent Ni, and six Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and six Al atoms. In the twelfth Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. In the thirteenth Al site, Al is bonded to two Mn, two equivalent Ni, and eight Al atoms to form distorted AlMn2Al8Ni2 cuboctahedra that share a faceface with one MnAl12 cuboctahedra and a faceface with one AlMn2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlNi2 by Materials Project

Ni2MnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2Ni by Materials Project

MnNiAl2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Mn–Al bond lengths are 2.61 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlNi6 by Materials Project

MnNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Ni atoms to form MnNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with twelve NiMn4Ni8 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.49 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent MnNi12 cuboctahedra, edges with sixteen equivalent NiMn2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent Mn and eight equivalent Ni atoms to form NiMn4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiMn2Al2Ni8 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Mn, eight Ni, and two equivalent Al atoms to form distorted NiMn2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiMn2Al2Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent MnNi12 cuboctahedra, edges with twenty-four NiMn4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗