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DOE OSTI · 1283449

Materials Data on LiCa4(BN2)3 by Materials Project

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Abstract

LiCa4(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 CaN6 octahedra. All Li–N bond lengths are 2.23 Å. Ca2+ is bonded to six equivalent N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ca–N bond lengths are 2.56 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one B3+ atom.

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36 MATERIALS SCIENCEB-Ca-Li-Ncrystal structureLiCa4(BN2)3

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2020-07-15. Materials Data on LiCa4(BN2)3 by Materials Project. https://doi.org/10.17188/1283449

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