Materials Data on NaCrN2 by Materials Project

Abstract

NaCrN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to four equivalent N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight equivalent CrN4 tetrahedra and corners with four equivalent NaN4 trigonal pyramids. All Na–N bond lengths are 2.50 Å. Cr5+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra and corners with eight equivalent NaN4 trigonal pyramids. All Cr–N bond lengths are 1.78 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Cr5+ atoms.