Ba3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted BaN4 trigonal pyramids that share corners with six equivalent Y(1)N4 tetrahedra,  an edgeedge with one Y(1)N4 tetrahedra, and edges with two equivalent Ba(1)N4 trigonal pyramids. In the second Ba site, Ba(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 two equivalent N(2) atoms to form distorted YN4 tetrahedra that share corners with two equivalent Y(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N4 tetrahedra, and  an edgeedge with one Ba(1)N4 trigonal pyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Y2 trigonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms.
Ba3Y2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted BaN4 trigonal pyramids that share corners with six equivalent Y(1)N4 tetrahedra,  an edgeedge with one Y(1)N4 tetrahedra, and edges with two equivalent Ba(1)N4 trigonal pyramids. There is one shorter (2.70 Å) and one longer (2.91 Å) Ba(1)-N(1) bond length. There is one shorter (2.71 Å) and one longer (2.89 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Ba(2)-N(1) bond lengths are 2.93 Å. There are two shorter (3.02 Å) and two longer (3.32 Å) Ba(2)-N(2) bond lengths. Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted YN4 tetrahedra that share corners with two equivalent Y(1)N4 tetrahedra, corners with six equivalent Ba(1)N4 trigonal pyramids,  an edgeedge with one Y(1)N4 tetrahedra, and  an edgeedge with one Ba(1)N4 trigonal pyramid. There is one shorter (2.25 Å) and one longer (2.32 Å) Y(1)-N(1) bond length. There is one shorter (2.31 Å) and one longer (2.32 Å) Y(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Y2 trigonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Y(1) atoms.