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DOE OSTI · 1199748

Materials Data on BaLiH3 by Materials Project

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Abstract

LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.

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36 MATERIALS SCIENCEBa-H-LiBaLiH3crystal structure

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2020-07-14. Materials Data on BaLiH3 by Materials Project. https://doi.org/10.17188/1199748

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