Materials Data on Na2ZrN2 by Materials Project
Na2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Na2ZrN2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.41 Å. Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NNa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
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