Materials Data on Sc3IrC4 by Materials Project

Abstract

Sc3IrC4 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 to eight equivalent C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5IrC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.44 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C+3.50- atoms. There are two shorter (2.34 Å) and four longer (2.42 Å) Sc–C bond lengths. Ir5+ is bonded in a square co-planar geometry to four equivalent C+3.50- atoms. All Ir–C bond lengths are 2.16 Å. C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5IrC pentagonal bipyramids, edges with five equivalent CSc5IrC pentagonal bipyramids, and faces with three equivalent CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å.