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DOE OSTI · 1730127

Materials Data on Na5(CN2)3 by Materials Project

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Abstract

Na5(CN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent N+2.83- atoms to form face-sharing NaN6 octahedra. All Na–N bond lengths are 2.39 Å. In the second Na1+ site, Na1+ is bonded to six equivalent N+2.83- atoms to form a mixture of edge, face, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Na–N bond lengths are 2.63 Å. C4+ is bonded in a linear geometry to two equivalent N+2.83- atoms. Both C–N bond lengths are 1.24 Å. N+2.83- is bonded in a 6-coordinate geometry to five Na1+ and one C4+ atom.

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36 MATERIALS SCIENCEC-N-Nacrystal structureNa5(CN2)3

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2020-05-03. Materials Data on Na5(CN2)3 by Materials Project. https://doi.org/10.17188/1730127

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36 MATERIALS SCIENCE↗