Ca(N3I)2 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to six equivalent N(1) and eight equivalent I(1) atoms to form edge-sharing CaI8N6 octahedra. N(1) is bonded in a 5-coordinate geometry to one Ca(1) and four equivalent N(1) atoms. I(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing ICa4 tetrahedra.
Ca(N3I)2 crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to six equivalent N(1) and eight equivalent I(1) atoms to form edge-sharing CaI8N6 octahedra. All Ca(1)-N(1) bond lengths are 3.07 Å. All Ca(1)-I(1) bond lengths are 3.71 Å. N(1) is bonded in a 5-coordinate geometry to one Ca(1) and four equivalent N(1) atoms. All N(1)-N(1) bond lengths are 1.71 Å. I(1) is bonded to four equivalent Ca(1) atoms to form a mixture of edge and corner-sharing ICa4 tetrahedra.