Ca3N2 crystallizes in the trigonal P-3m1 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 edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Ca(2) atoms.
Ca3N2 crystallizes in the trigonal P-3m1 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 edge-sharing CaN6 octahedra. All Ca(1)-N(1) bond lengths are 2.73 Å. In the second Ca site, Ca(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent N(1) atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca(2)-N(1) bond length. N(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Ca(2) atoms.