Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing NCa6 octahedra. I(1) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms.
Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. All Ca(1)-N(1) bond lengths are 2.51 Å. All Ca(1)-I(1) bond lengths are 3.28 Å. N(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing NCa6 octahedra. I(1) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms.