Ca5(BN2)3 crystallizes in the cubic Im-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Ca site, Ca(2) is bonded to six equivalent N(1) atoms to form face-sharing CaN6 octahedra. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one B(1) atom.
Ca5(BN2)3 crystallizes in the cubic Im-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca(1)-N(1) bond lengths are 2.66 Å. In the second Ca site, Ca(2) is bonded to six equivalent N(1) atoms to form face-sharing CaN6 octahedra. All Ca(2)-N(1) bond lengths are 2.35 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. N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one B(1) atom.