Materials Data on Hf(AlFe)6 by Materials Project
Fe6Al6Hf crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.24 Å) Hf–Fe bond lengths. There are two shorter (2.82 Å) and six longer (2.93 Å) Hf–Al bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and four longer (2.57 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Al atoms. There are a spread of Fe–Al bond distances ranging from 2.55–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Hf, six Fe, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Hf, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to two equivalent Hf, six Fe, and two equivalent Al atoms.