Materials Data on Sc2FeB2Ru2Rh3 by Materials Project

Abstract

Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Ru bond lengths. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are a spread of Sc–B bond distances ranging from 2.63–2.93 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.16 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four Rh atoms.