BaZrN2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. Zr(1) is bonded in a 5-coordinate geometry to one N(1) and four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted NBa5Zr octahedra that share corners with four equivalent N(1)Ba5Zr octahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, and edges with eight equivalent N(1)Ba5Zr octahedra. The corner-sharing octahedral tilt angles are 8°. In the second N site, N(2) is bonded to four equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(1)Ba5Zr octahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, and edges with four equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.
BaZrN2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. There is one shorter (2.78 Å) and four longer (2.96 Å) Ba(1)-N(1) bond lengths. Zr(1) is bonded in a 5-coordinate geometry to one N(1) and four equivalent N(2) atoms. The Zr(1)-N(1) bond length is 1.99 Å. All Zr(1)-N(2) bond lengths are 2.22 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to five equivalent Ba(1) and one Zr(1) atom to form distorted NBa5Zr octahedra that share corners with four equivalent N(1)Ba5Zr octahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, and edges with eight equivalent N(1)Ba5Zr octahedra. The corner-sharing octahedral tilt angles are 8°. In the second N site, N(2) is bonded to four equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(1)Ba5Zr octahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, and edges with four equivalent N(2)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.