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DOE OSTI2020

Materials Data on Lu2PdO4 by Materials Project

Lu2PdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuPdO3 by Materials Project

LuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent O atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Lu–O bond lengths are 2.80 Å. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 1.98 Å. O is bonded to four equivalent Lu and two equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing OLu4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗