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DOE OSTI · 1192578

Materials Data on Ca6MnN5 by Materials Project

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Abstract

Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.74 Å. Mn3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Mn3+ atom.

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36 MATERIALS SCIENCECa-Mn-NCa6MnN5crystal structure

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2020-07-14. Materials Data on Ca6MnN5 by Materials Project. https://doi.org/10.17188/1192578

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