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DOE OSTI · 1204615

Materials Data on BaNbO3 by Materials Project

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Abstract

BaNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent NbO6 octahedra. All Ba–O bond lengths are 2.94 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.

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36 MATERIALS SCIENCEBa-Nb-OBaNbO3crystal structure

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2020-07-16. Materials Data on BaNbO3 by Materials Project. https://doi.org/10.17188/1204615

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