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DOE OSTI · 1308105

Materials Data on Ca3N2 by Materials Project

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Abstract

Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are one shorter (2.46 Å) and three longer (2.47 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second N3- site, N3- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°.

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36 MATERIALS SCIENCECa-NCa3N2crystal structure

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2020-05-02. Materials Data on Ca3N2 by Materials Project. https://doi.org/10.17188/1308105

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