Materials Data on TmAlFe by Materials Project

Abstract

TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. There are a spread of Tm–Tm bond distances ranging from 3.15–3.25 Å. There are a spread of Tm–Fe bond distances ranging from 3.07–3.14 Å. There are a spread of Tm–Al bond distances ranging from 3.09–3.11 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.00–3.22 Å. There are a spread of Tm–Al bond distances ranging from 3.02–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm, two equivalent Fe, and four Al atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Fe6 cuboctahedra, edges with six equivalent FeTm6Al4Fe2 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with twelve AlTm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.58–2.70 Å. In the second Fe site, Fe is bonded to six Tm, four Fe, and two equivalent Al atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with eight FeTm6Al4Fe2 cuboctahedra, corners with ten AlTm6Al4Fe2 cuboctahedra, edges with two equivalent FeTm6Al2Fe4 cuboctahedra, edges with four equivalent AlTm6Al4Fe2 cuboctahedra, faces with eight AlTm6Fe6 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.72 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Tm and six Fe atoms to form AlTm6Fe6 cuboctahedra that share corners with four equivalent FeTm6Al4Fe2 cuboctahedra, corners with fourteen AlTm6Fe6 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with four equivalent AlTm6Al4Fe2 cuboctahedra, and faces with fourteen FeTm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with eight AlTm6Fe6 cuboctahedra, corners with ten FeTm6Al4Fe2 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, edges with four equivalent FeTm6Al2Fe4 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with ten AlTm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Tm, two equivalent Fe, and four equivalent Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with six AlTm6Fe6 cuboctahedra, corners with twelve FeTm6Al4Fe2 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with eight equivalent AlTm6Al4Fe2 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra.