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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2LuSbO6 by Materials Project

Ba2LuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 2.98 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LuSbO6 by Materials Project

Lu(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two antimony molecules, two lutetium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.36 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. Both O–Ba bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗