Materials Data on ErAlNi by Materials Project

Abstract

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.