Materials Data on CaNiN by Materials Project
CaNiN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.51 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.78 Å. N3- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.