Ca2CuN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa5Cu octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with three equivalent N(1)Ca5Cu octahedra, and edges with five equivalent N(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-27°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form distorted NCa4Cu2 octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with two equivalent N(2)Ca4Cu2 octahedra, and edges with five equivalent N(1)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-27°.
Ca2CuN2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There is one shorter (2.38 Å) and one longer (2.73 Å) Ca(1)-N(2) bond length. There is one shorter (2.40 Å) and two longer (2.49 Å) Ca(1)-N(1) bond lengths. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.33 Å) and one longer (2.42 Å) Ca(2)-N(1) bond length. Both Ca(2)-N(2) bond lengths are 2.52 Å. Cu(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Cu(1)-N(1) bond length is 1.93 Å. There is one shorter (1.87 Å) and one longer (2.10 Å) Cu(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Cu(1) atom to form NCa5Cu octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with three equivalent N(1)Ca5Cu octahedra, and edges with five equivalent N(2)Ca4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-27°. In the second N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cu(1) atoms to form distorted NCa4Cu2 octahedra that share corners with two equivalent N(2)Ca4Cu2 octahedra, corners with two equivalent N(1)Ca5Cu octahedra, edges with two equivalent N(2)Ca4Cu2 octahedra, and edges with five equivalent N(1)Ca5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-27°.