Materials Data on LuAlFe by Materials Project

Abstract

Lu(Fe0.50Al0.50)2 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 Fe, and seven Al atoms. All Lu–Lu bond lengths are 3.22 Å. There are a spread of Lu–Fe bond distances ranging from 2.95–3.14 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.13 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Fe, and five Al atoms. The Lu–Lu bond length is 3.01 Å. There are a spread of Lu–Fe bond distances ranging from 3.01–3.14 Å. There are a spread of Lu–Al bond distances ranging from 2.97–3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu and six Al atoms to form FeLu6Al6 cuboctahedra that share corners with four equivalent AlLu6Al2Fe4 cuboctahedra, corners with six FeLu6Al6 cuboctahedra, edges with six FeLu6Al6 cuboctahedra, and faces with fourteen AlLu6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Lu, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.84 Å. Both Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six Lu, four equivalent Fe, and two equivalent Al atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with six FeLu6Al6 cuboctahedra, corners with twelve AlLu6Al2Fe4 cuboctahedra, edges with six FeLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Fe, and two equivalent Al atoms to form distorted AlLu6Al2Fe4 cuboctahedra that share corners with four FeLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent AlLu6Al2Fe4 cuboctahedra, faces with six FeLu6Al6 cuboctahedra, and faces with eight AlLu6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form distorted AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Al2Fe4 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, faces with six FeLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Fe4 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.68 Å) Al–Al bond lengths.