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DOE OSTI2020

Materials Data on LuRhO3 by Materials Project

LuRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Lu–O bond lengths are 2.77 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuRhO3 by Materials Project

LuRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are four shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OLu2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗