Materials Data on Sc3RuC4 by Materials Project

Abstract

Sc3RuC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5RuC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.42 Å. In the second Sc3+ site, Sc3+ is bonded to eight C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5RuC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.41 Å) and four longer (2.42 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are four shorter (2.37 Å) and two longer (2.39 Å) Sc–C bond lengths. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are a spread of Sc–C bond distances ranging from 2.36–2.39 Å. Ru5+ is bonded in a square co-planar geometry to four C+3.50- atoms. All Ru–C bond lengths are 2.22 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, 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 ScC8 hexagonal bipyramids, corners with thirteen CSc5RuC pentagonal bipyramids, edges with five CSc5RuC pentagonal bipyramids, and faces with three CSc5RuC pentagonal bipyramids. The C–C bond length is 1.43 Å. In the second C+3.50- site, 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 ScC8 hexagonal bipyramids, corners with thirteen CSc5RuC pentagonal bipyramids, edges with five CSc5RuC pentagonal bipyramids, and faces with three CSc5RuC pentagonal bipyramids. The C–C bond length is 1.43 Å.