Ca3BN3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, and edges with eight equivalent Ca(2)N5 square pyramids. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded to one N(2) and four equivalent N(1) atoms to form distorted CaN5 square pyramids that share corners with five equivalent Ca(2)N5 square pyramids, edges with four equivalent Ca(1)N6 octahedra, and edges with four equivalent Ca(2)N5 square pyramids. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted.
Ca3BN3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with four equivalent Ca(1)N6 octahedra, and edges with eight equivalent Ca(2)N5 square pyramids. The corner-sharing octahedra are not tilted. Both Ca(1)-N(1) bond lengths are 2.71 Å. All Ca(1)-N(2) bond lengths are 2.51 Å. In the second Ca site, Ca(2) is bonded to one N(2) and four equivalent N(1) atoms to form distorted CaN5 square pyramids that share corners with five equivalent Ca(2)N5 square pyramids, edges with four equivalent Ca(1)N6 octahedra, and edges with four equivalent Ca(2)N5 square pyramids. The Ca(2)-N(2) bond length is 2.25 Å. All Ca(2)-N(1) bond lengths are 2.56 Å. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both B(1)-N(1) bond lengths are 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ca(1), four equivalent Ca(2), and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted.