Ca3Y2N4 crystallizes in the monoclinic C2/c 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 distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with six equivalent Y(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Y(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted YN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with six equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing NCa4Y2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and three equivalent Y(1) atoms.
Ca3Y2N4 crystallizes in the monoclinic C2/c 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 distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with six equivalent Y(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. There is one shorter (2.52 Å) and one longer (2.63 Å) Ca(1)-N(2) bond length. There are a spread of Ca(1)-N(1) bond distances ranging from 2.39-2.71 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Ca(2)-N(1) bond lengths are 2.41 Å. There are two shorter (2.59 Å) and two longer (2.81 Å) Ca(2)-N(2) bond lengths. Y(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted YN5 trigonal bipyramids that share corners with two equivalent Y(1)N5 trigonal bipyramids, corners with six equivalent Ca(1)N5 trigonal bipyramids, edges with three equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Y(1)N5 trigonal bipyramids. There is one shorter (2.33 Å) and one longer (2.34 Å) Y(1)-N(1) bond length. There are a spread of Y(1)-N(2) bond distances ranging from 2.33-2.68 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), three equivalent Ca(1), and two equivalent Y(1) atoms to form a mixture of distorted face, corner, and edge-sharing NCa4Y2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and three equivalent Y(1) atoms.