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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScRh3C by Materials Project

ScRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form ScRh12 cuboctahedra that share corners with twelve equivalent ScRh12 cuboctahedra, faces with six equivalent ScRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Sc–Rh bond lengths are 2.90 Å. Rh is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RhSc4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.05 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3RhC4 by Materials Project

Sc3RhC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5RhC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.40 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.36 Å) and four longer (2.39 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.35 Å) and four longer (2.41 Å) Sc–C bond lengths. Rh3+ is bonded in a square co-planar geometry to four C3- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3RhC4 by Materials Project

Sc3RhC4 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 C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5RhC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.43 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Sc–C bond lengths. Rh3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Rh–C bond lengths are 2.20 Å. C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5RhC pentagonal bipyramids, edges with five equivalent CSc5RhC pentagonal bipyramids, and faces with three equivalent CSc5RhC pentagonal bipyramids. The C–C bond length is 1.44 Å.

36 MATERIALS SCIENCE↗