Materials Data on ThAl2Fe3 by Materials Project

Abstract

ThFe3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Al atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.37 Å. All Th–Al bond lengths are 3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Al atoms to form distorted FeTh4Al4Fe4 cuboctahedra that share corners with eight equivalent FeTh4Al4Fe4 cuboctahedra, corners with eight equivalent AlTh4Al2Fe6 cuboctahedra, edges with two equivalent FeTh4Al4Fe4 cuboctahedra, edges with eight equivalent AlTh4Al2Fe6 cuboctahedra, faces with two equivalent FeTh4Al4Fe4 cuboctahedra, and faces with eight equivalent AlTh4Al2Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Al bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Fe, and four equivalent Al atoms. All Fe–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Th, six Fe, and two equivalent Al atoms to form distorted AlTh4Al2Fe6 cuboctahedra that share corners with four equivalent FeTh4Al4Fe4 cuboctahedra, corners with twelve equivalent AlTh4Al2Fe6 cuboctahedra, edges with four equivalent FeTh4Al4Fe4 cuboctahedra, edges with six equivalent AlTh4Al2Fe6 cuboctahedra, faces with four equivalent FeTh4Al4Fe4 cuboctahedra, and faces with six equivalent AlTh4Al2Fe6 cuboctahedra. Both Al–Al bond lengths are 2.67 Å.