CaCrN2 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Cr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Cr(1) atoms to form distorted NCr4 trigonal pyramids that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with four equivalent N(1)Cr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to five equivalent Ca(1) and one Cr(1) atom to form NCa5Cr octahedra that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with eight equivalent N(2)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 2°.
CaCrN2 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There is one shorter (2.38 Å) and four longer (2.61 Å) Ca(1)-N(2) bond lengths. Cr(1) is bonded in a 5-coordinate geometry to one N(2) and four equivalent N(1) atoms. The Cr(1)-N(2) bond length is 1.78 Å. All Cr(1)-N(1) bond lengths are 1.97 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Cr(1) atoms to form distorted NCr4 trigonal pyramids that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with four equivalent N(1)Cr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to five equivalent Ca(1) and one Cr(1) atom to form NCa5Cr octahedra that share corners with four equivalent N(2)Ca5Cr octahedra, corners with four equivalent N(1)Cr4 trigonal pyramids, and edges with eight equivalent N(2)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 2°.