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DOE OSTI · 1686800

Materials Data on Ca5(BN2)3 by Materials Project

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Abstract

Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.

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36 MATERIALS SCIENCEB-Ca-NCa5(BN2)3crystal structure

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2020-05-03. Materials Data on Ca5(BN2)3 by Materials Project. https://doi.org/10.17188/1686800

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