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DOE OSTI · 1272737

Materials Data on Li3BN2 by Materials Project

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Abstract

Li3BN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.13 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.96 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing NLi5B octahedra. The corner-sharing octahedra tilt angles range from 0–68°.

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36 MATERIALS SCIENCEB-Li-Ncrystal structureLi3BN2

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2020-07-16. Materials Data on Li3BN2 by Materials Project. https://doi.org/10.17188/1272737

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36 MATERIALS SCIENCE↗