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 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.