Ca3Zr2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a linear geometry to two equivalent N(2) atoms. Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing ZrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing NCa2Zr2 tetrahedra. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), and two equivalent Zr(1) atoms to form corner-sharing NCa2Zr2 tetrahedra.
Ca3Zr2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. The Ca(1)-N(2) bond length is 2.43 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Ca(1)-N(1) bond length. In the second Ca site, Ca(2) is bonded in a linear geometry to two equivalent N(2) atoms. Both Ca(2)-N(2) bond lengths are 2.37 Å. Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing ZrN4 tetrahedra. There is one shorter (2.08 Å) and one longer (2.10 Å) Zr(1)-N(1) bond length. There is one shorter (2.12 Å) and one longer (2.14 Å) Zr(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing NCa2Zr2 tetrahedra. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), and two equivalent Zr(1) atoms to form corner-sharing NCa2Zr2 tetrahedra.