Ca5(FeN2)2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Ca(1), four equivalent Ca(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-24°.
Ca5(FeN2)2 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. All Ca(1)-N(1) bond lengths are 2.64 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are a spread of Ca(2)-N(1) bond distances ranging from 2.39-2.59 Å. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Fe(1)-N(1) bond lengths are 1.85 Å. N(1) is bonded to one Ca(1), four equivalent Ca(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-24°.