Materials Data on Zr(FeSn)6 by Materials Project
Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.