Materials Data on LuAlNi by Materials Project

Abstract

LuNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Ni, and seven Al atoms. There are one shorter (3.13 Å) and two longer (3.21 Å) Lu–Lu bond lengths. There are a spread of Lu–Ni bond distances ranging from 2.93–3.07 Å. There are a spread of Lu–Al bond distances ranging from 3.01–3.18 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Ni, and five Al atoms. The Lu–Lu bond length is 3.08 Å. There are a spread of Lu–Ni bond distances ranging from 2.95–3.12 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.13 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Lu, four Ni, and two equivalent Al atoms to form distorted NiLu6Al2Ni4 cuboctahedra that share corners with eight NiLu6Al2Ni4 cuboctahedra, corners with ten AlLu6Al4Ni2 cuboctahedra, edges with two equivalent NiLu6Al2Ni4 cuboctahedra, edges with four equivalent AlLu6Al4Ni2 cuboctahedra, faces with eight AlLu6Al4Ni2 cuboctahedra, and faces with ten NiLu6Al2Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.63–2.70 Å. There are one shorter (2.53 Å) and one longer (2.68 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Lu, two equivalent Ni, and four Al atoms to form distorted NiLu6Al4Ni2 cuboctahedra that share corners with four equivalent NiLu6Al2Ni4 cuboctahedra, corners with eight AlLu6Al4Ni2 cuboctahedra, edges with six equivalent NiLu6Al4Ni2 cuboctahedra, faces with eight NiLu6Al2Ni4 cuboctahedra, and faces with twelve AlLu6Al4Ni2 cuboctahedra. There are three shorter (2.56 Å) and one longer (2.57 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Lu, two equivalent Ni, and four equivalent Al atoms to form distorted AlLu6Al4Ni2 cuboctahedra that share corners with six AlLu6Al4Ni2 cuboctahedra, corners with twelve NiLu6Al2Ni4 cuboctahedra, edges with six AlLu6Al4Ni2 cuboctahedra, faces with eight equivalent AlLu6Al4Ni2 cuboctahedra, and faces with ten NiLu6Al2Ni4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.62 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Lu, two equivalent Ni, and four Al atoms to form distorted AlLu6Al4Ni2 cuboctahedra that share corners with eight AlLu6Al4Ni2 cuboctahedra, corners with ten NiLu6Al2Ni4 cuboctahedra, edges with two equivalent AlLu6Al4Ni2 cuboctahedra, edges with four equivalent NiLu6Al2Ni4 cuboctahedra, faces with eight NiLu6Al2Ni4 cuboctahedra, and faces with ten AlLu6Al4Ni2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.69 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Lu and six Ni atoms to form distorted AlLu6Ni6 cuboctahedra that share corners with four equivalent NiLu6Al4Ni2 cuboctahedra, corners with fourteen AlLu6Al4Ni2 cuboctahedra, edges with six AlLu6Al4Ni2 cuboctahedra, faces with four equivalent AlLu6Al4Ni2 cuboctahedra, and faces with fourteen NiLu6Al2Ni4 cuboctahedra.