Cs2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Cs(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(1) atoms. N(1) is bonded to one Cs(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted edge and corner-sharing NCsCa5 octahedra. The corner-sharing octahedral tilt angles range from 2-24°.
Cs2Ca5N4 crystallizes in the tetragonal P4/ncc space group. Cs(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Both Cs(1)-N(1) bond lengths are 3.17 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. All Ca(1)-N(1) bond lengths are 2.56 Å. In the second Ca site, Ca(2) is bonded in a distorted see-saw-like geometry to four equivalent N(1) atoms. There are a spread of Ca(2)-N(1) bond distances ranging from 2.37-2.54 Å. N(1) is bonded to one Cs(1), one Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted edge and corner-sharing NCsCa5 octahedra. The corner-sharing octahedral tilt angles range from 2-24°.