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DOE OSTI · 1287601

Materials Data on Nb5N6 by Materials Project

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Abstract

Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. All Nb–N bond lengths are 2.16 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. N3- is bonded to five Nb+3.60+ atoms to form a mixture of corner, edge, and face-sharing NNb5 square pyramids.

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36 MATERIALS SCIENCEcrystal structureN-NbNb5N6

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2020-07-15. Materials Data on Nb5N6 by Materials Project. https://doi.org/10.17188/1287601

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