Materials Data on Sc3RuC4 by Materials Project

Abstract

Sc3RuC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C+3.50- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded to eight equivalent C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5RuC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.42 Å. Ru5+ is bonded in a square co-planar geometry to four equivalent C+3.50- atoms. All Ru–C bond lengths are 2.22 Å. C+3.50- is bonded to five Sc3+, one Ru5+, and one C+3.50- atom to form distorted CSc5RuC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5RuC pentagonal bipyramids, edges with five equivalent CSc5RuC pentagonal bipyramids, and faces with three equivalent CSc5RuC pentagonal bipyramids. The C–C bond length is 1.43 Å.