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DOE OSTI · 1186848

Materials Data on BaLiF3 by Materials Project

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Abstract

LiBaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.03 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ba–F bond lengths are 2.87 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.

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36 MATERIALS SCIENCEBa-F-LiBaLiF3crystal structure

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2020-07-15. Materials Data on BaLiF3 by Materials Project. https://doi.org/10.17188/1186848

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