Ca3Y2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 tetrahedra. In the second Y site, Y(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Y(1), and one Y(2) atom to form distorted NCa4Y2 octahedra that share corners with three equivalent N(1)Ca4Y2 octahedra, corners with six equivalent N(2)Ca2Y2 tetrahedra, edges with two equivalent N(1)Ca4Y2 octahedra,  an edgeedge with one N(2)Ca2Y2 tetrahedra, and  a faceface with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Y(1), and one Y(2) atom to form NCa2Y2 tetrahedra that share corners with six equivalent N(1)Ca4Y2 octahedra, corners with four equivalent N(2)Ca2Y2 tetrahedra, and  an edgeedge with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 50-78°.
Ca3Y2N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.57 Å) and one longer (2.89 Å) Ca(1)-N(1) bond length. Both Ca(1)-N(2) bond lengths are 2.27 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two shorter (2.47 Å) and two longer (2.91 Å) Ca(2)-N(1) bond lengths. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 tetrahedra. Both Y(1)-N(1) bond lengths are 2.33 Å. Both Y(1)-N(2) bond lengths are 2.29 Å. In the second Y site, Y(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing YN4 trigonal pyramids. Both Y(2)-N(1) bond lengths are 2.38 Å. Both Y(2)-N(2) bond lengths are 2.22 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Y(1), and one Y(2) atom to form distorted NCa4Y2 octahedra that share corners with three equivalent N(1)Ca4Y2 octahedra, corners with six equivalent N(2)Ca2Y2 tetrahedra, edges with two equivalent N(1)Ca4Y2 octahedra,  an edgeedge with one N(2)Ca2Y2 tetrahedra, and  a faceface with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the second N site, N(2) is bonded to two equivalent Ca(1), one Y(1), and one Y(2) atom to form NCa2Y2 tetrahedra that share corners with six equivalent N(1)Ca4Y2 octahedra, corners with four equivalent N(2)Ca2Y2 tetrahedra, and  an edgeedge with one N(1)Ca4Y2 octahedra. The corner-sharing octahedral tilt angles range from 50-78°.