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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScCo3C by Materials Project

ScCo3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Co atoms to form ScCo12 cuboctahedra that share corners with twelve equivalent ScCo12 cuboctahedra, faces with six equivalent ScCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. All Sc–Co bond lengths are 2.70 Å. Co is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Co–C bond lengths are 1.91 Å. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent ScCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3CoC4 by Materials Project

Sc3CoC4 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 to eight equivalent C2- atoms to form face-sharing ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.38 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. All Sc–C bond lengths are 2.37 Å. Co2+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Co–C bond lengths are 2.07 Å. C2- is bonded in a 7-coordinate geometry to five Sc2+, one Co2+, and one C2- atom. The C–C bond length is 1.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoC2 by Materials Project

ScCoC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent C+2.50- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.20 Å) and four longer (2.38 Å) Sc–C bond lengths. Co2+ is bonded to four equivalent C+2.50- atoms to form CoC4 tetrahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with four equivalent CoC4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–C bond lengths are 2.00 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 5-coordinate geometry to four equivalent Co2+ and one C+2.50- atom. The C–C bond length is 1.41 Å. In the second C+2.50- site, C+2.50- is bonded to five equivalent Sc3+ and one C+2.50- atom to form CSc5C octahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent CoC4 tetrahedra, and edges with eight equivalent CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗