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 four Lu, seven Fe, and five Al atoms. There are a spread of Lu–Lu bond distances ranging from 3.12–3.23 Å. There are a spread of Lu–Fe bond distances ranging from 3.04–3.13 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Lu–Al bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Fe, and seven Al atoms. There are a spread of Lu–Fe bond distances ranging from 2.97–3.21 Å. There are a spread of Lu–Al bond distances ranging from 2.99–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu, two equivalent Fe, and four Al atoms to form FeLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Fe6 cuboctahedra, edges with six equivalent FeLu6Al4Fe2 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with twelve AlLu6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded to six Lu, four Fe, and two equivalent Al atoms to form FeLu6Al2Fe4 cuboctahedra that share corners with eight FeLu6Al4Fe2 cuboctahedra, corners with ten AlLu6Al4Fe2 cuboctahedra, edges with two equivalent FeLu6Al2Fe4 cuboctahedra, edges with four equivalent AlLu6Al4Fe2 cuboctahedra, faces with eight AlLu6Fe6 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.70 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Lu and six Fe atoms to form AlLu6Fe6 cuboctahedra that share corners with four equivalent FeLu6Al4Fe2 cuboctahedra, corners with fourteen AlLu6Fe6 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with four equivalent AlLu6Al4Fe2 cuboctahedra, and faces with fourteen FeLu6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with eight AlLu6Fe6 cuboctahedra, corners with ten FeLu6Al4Fe2 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, edges with four equivalent FeLu6Al2Fe4 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with ten AlLu6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.60–2.70 Å. In the third Al site, Al is bonded to six Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with six AlLu6Fe6 cuboctahedra, corners with twelve FeLu6Al4Fe2 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with eight equivalent AlLu6Al4Fe2 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra.