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DOE OSTI · 1720768

Materials Data on Ba3N2 by Materials Project

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Abstract

Ba3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 trigonal pyramids. There are a spread of Ba–N bond distances ranging from 2.72–2.96 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing NBa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing NBa6 octahedra.

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36 MATERIALS SCIENCEBa-NBa3N2crystal structure

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2020-04-29. Materials Data on Ba3N2 by Materials Project. https://doi.org/10.17188/1720768

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