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CsNbN2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.73 Å. Nb5+ is bonded to four equivalent N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.95 Å. N3- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Nb5+ atoms.
CsNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.28–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.35–3.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Nb5+ atoms.