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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThRu3C by Materials Project

ThRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ru atoms to form ThRu12 cuboctahedra that share corners with twelve equivalent ThRu12 cuboctahedra, faces with six equivalent ThRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Th–Ru bond lengths are 2.99 Å. Ru is bonded to four equivalent Th and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuTh4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.12 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 ThRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Ru6C5 by Materials Project

Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗