Materials Data on Sc3NiC4 by Materials Project
Sc3NiC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) Sc–C bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight equivalent C2- atoms to form face-sharing ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.39 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ni–C bond lengths are 2.08 Å. C2- is bonded in a 7-coordinate geometry to five Sc2+, one Ni2+, and one C2- atom. The C–C bond length is 1.45 Å.
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