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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNbN2 by Materials Project

NaNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form distorted NaN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–N bond lengths are 2.52 Å. Nb5+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent NaN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Nb–N bond lengths are 2.13 Å. N3- is bonded to three equivalent Na1+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbN2 by Materials Project

NaNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.98 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight NbN4 tetrahedra and corners with two equivalent NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.51–2.80 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with five equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.95–1.97 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with three equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.94–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗