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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScRu3C by Materials Project

ScRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ru atoms to form ScRu12 cuboctahedra that share corners with twelve equivalent ScRu12 cuboctahedra, faces with six equivalent ScRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Sc–Ru bond lengths are 2.89 Å. Ru is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Ru–C bond lengths are 2.04 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ScRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3RuC4 by Materials Project

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.

36 MATERIALS SCIENCE↗