Materials Data on Sc3B2Rh5 by Materials Project

Abstract

Sc3Rh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.82–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.72 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.