Materials Data on ErAlCo by Materials Project

ErCoAl 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 Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Er–Er bond lengths. There are a spread of Er–Co bond distances ranging from 2.86–3.17 Å. There are a spread of Er–Al bond distances ranging from 3.12–3.16 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Co, and five Al atoms. The Er–Er bond length is 2.92 Å. There are a spread of Er–Co bond distances ranging from 2.98–3.10 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Er and six Al atoms to form CoEr6Al6 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al2Co4 cuboctahedra, edges with two equivalent CoEr6Al6 cuboctahedra, and faces with fourteen AlEr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Er, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.85 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Er, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Co, and two equivalent Al atoms to form distorted AlEr6Al2Co4 cuboctahedra that share corners with two equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al2Co4 cuboctahedra, faces with three equivalent CoEr6Al6 cuboctahedra, and faces with eight AlEr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Er, two equivalent Co, and four Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with eight AlEr6Al2Co4 cuboctahedra, edges with two equivalent AlEr6Al4Co2 cuboctahedra, faces with four equivalent CoEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths.