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DOE OSTI · 1743230

Materials Data on Ba4Li(BN2)3 by Materials Project

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Abstract

LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Li–N bond lengths are 2.61 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ba–N bond lengths are 2.88 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Li1+, four equivalent Ba2+, and one B3+ atom.

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36 MATERIALS SCIENCEB-Ba-Li-NBa4Li(BN2)3crystal structure

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2020-05-04. Materials Data on Ba4Li(BN2)3 by Materials Project. https://doi.org/10.17188/1743230

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