Materials Data on Er3(Al2Fe)2 by Materials Project

Abstract

Er3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, four Fe, and eight Al atoms. There are a spread of Er–Er bond distances ranging from 3.27–3.33 Å. There are a spread of Er–Fe bond distances ranging from 3.14–3.22 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.22 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, five Fe, and seven Al atoms. The Er–Er bond length is 3.21 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.21 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.23 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Er, three equivalent Fe, and nine Al atoms. There are a spread of Er–Er bond distances ranging from 3.29–3.31 Å. There are a spread of Er–Fe bond distances ranging from 3.15–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, faces with four equivalent FeEr6Al4Fe2 cuboctahedra, and faces with fourteen AlEr6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, a faceface with one FeEr6Al4Fe2 cuboctahedra, and faces with seventeen AlEr6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.67–2.72 Å. In the third Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with five FeEr6Al4Fe2 cuboctahedra, corners with thirteen AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the second Al site, Al is bonded to six Er, three Fe, and three Al atoms to form distorted AlEr6Al3Fe3 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al3Fe3 cuboctahedra, faces with nine FeEr6Al4Fe2 cuboctahedra, and faces with nine AlEr6Al4Fe2 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al4Fe2 cuboctahedra, faces with six equivalent FeEr6Al6 cuboctahedra, and faces with twelve AlEr6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the fourth Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with seven FeEr6Al4Fe2 cuboctahedra, and faces with eleven AlEr6Al4Fe2 cuboctahedra.