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DOE OSTI2020

Materials Data on LaRhC2 by Materials Project

LaRhC2 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight C3- atoms. There are a spread of La–C bond distances ranging from 2.84–2.94 Å. Rh3+ is bonded in a 4-coordinate geometry to four C3- atoms. There are a spread of Rh–C bond distances ranging from 2.07–2.17 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Rh3+, and one C3- atom. The C–C bond length is 1.36 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Rh3+, and one C3- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaRh3C by Materials Project

LaRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Rh atoms to form LaRh12 cuboctahedra that share corners with twelve equivalent LaRh12 cuboctahedra, faces with six equivalent LaRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All La–Rh bond lengths are 3.02 Å. Rh is bonded to four equivalent La and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.13 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 LaRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗