Materials Data on Zr2FeB2Ru5 by Materials Project
Zr2FeRu5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Zr–Ru bond distances ranging from 2.79–2.96 Å. There are one shorter (2.65 Å) and two longer (2.85 Å) Zr–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent B atoms. All Ru–B bond lengths are 2.25 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 9-coordinate geometry to three equivalent Zr and six Ru atoms.