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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsN3 by Materials Project

CsN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. All Cs–N bond lengths are 3.34 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsN2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsN by Materials Project

NCs is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent N1- atoms. All Cs–N bond lengths are 3.35 Å. N1- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗