NaCaN3 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted NaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with three equivalent Na(1)N6 octahedra, and edges with four equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with four equivalent Na(1)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with four equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Na(1) and two equivalent Ca(1) atoms to form a mixture of edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ca(1) atoms.
NaCaN3 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted NaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with three equivalent Na(1)N6 octahedra, and edges with four equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. Both Na(1)-N(2) bond lengths are 2.55 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Na(1)-N(1) bond lengths. Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with four equivalent Na(1)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with four equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. Both Ca(1)-N(2) bond lengths are 2.45 Å. All Ca(1)-N(1) bond lengths are 2.45 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Na(1) and two equivalent Ca(1) atoms to form a mixture of edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ca(1) atoms.