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DOE OSTI · 1737308

Materials Data on CsN2 by Materials Project

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Abstract

NNCs crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight N+0.50- atoms. There are a spread of Cs–N bond distances ranging from 3.12–3.74 Å. There are three inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms. In the second N+0.50- site, N+0.50- is bonded to four equivalent Cs1+ and two equivalent N+0.50- atoms to form distorted edge-sharing NCs4N2 octahedra. Both N–N bond lengths are 1.19 Å. In the third N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.50- atom.

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36 MATERIALS SCIENCEcrystal structureCs-NCsN2

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2020-05-03. Materials Data on CsN2 by Materials Project. https://doi.org/10.17188/1737308

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