Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. In the second Ca site, Ca(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. N(1) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°.
Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca(1)-N(1) bond distances ranging from 2.42-2.58 Å. In the second Ca site, Ca(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.40 Å) and two longer (2.48 Å) Ca(2)-N(1) bond lengths. N(1) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°.