Y2ScN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(2), one N(4), and two equivalent N(3) atoms to form distorted YN5 trigonal bipyramids that share corners with five equivalent Sc(1)N4 tetrahedra,  an edgeedge with one Sc(1)N4 tetrahedra, and edges with two equivalent Y(1)N5 trigonal bipyramids. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. Sc(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form ScN4 tetrahedra that share corners with two equivalent Sc(1)N4 tetrahedra, corners with five equivalent Y(1)N5 trigonal bipyramids, and  an edgeedge with one Y(1)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Sc(1) atoms to form distorted NY4Sc2 octahedra that share corners with two equivalent N(3)Y4Sc trigonal bipyramids, edges with three equivalent N(1)Y4Sc2 octahedra, and edges with four equivalent N(3)Y4Sc trigonal bipyramids. In the second N site, N(1) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Sc(1) atoms to form distorted NY4Sc2 octahedra that share corners with six equivalent N(3)Y4Sc trigonal bipyramids, edges with three equivalent N(4)Y4Sc2 octahedra, and edges with two equivalent N(3)Y4Sc trigonal bipyramids. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Y(1), two equivalent Y(2), and one Sc(1) atom. In the fourth N site, N(3) is bonded to two equivalent Y(1), two equivalent Y(2), and one Sc(1) atom to form distorted NY4Sc trigonal bipyramids that share  a cornercorner with one N(4)Y4Sc2 octahedra, corners with three equivalent N(1)Y4Sc2 octahedra,  an edgeedge with one N(1)Y4Sc2 octahedra, edges with two equivalent N(4)Y4Sc2 octahedra, and edges with two equivalent N(3)Y4Sc trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-63°.
Y2ScN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one N(1), one N(2), one N(4), and two equivalent N(3) atoms to form distorted YN5 trigonal bipyramids that share corners with five equivalent Sc(1)N4 tetrahedra,  an edgeedge with one Sc(1)N4 tetrahedra, and edges with two equivalent Y(1)N5 trigonal bipyramids. The Y(1)-N(1) bond length is 2.52 Å. The Y(1)-N(2) bond length is 2.33 Å. The Y(1)-N(4) bond length is 2.62 Å. There is one shorter (2.26 Å) and one longer (2.39 Å) Y(1)-N(3) bond length. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. The Y(2)-N(1) bond length is 2.88 Å. The Y(2)-N(4) bond length is 2.75 Å. There is one shorter (2.27 Å) and one longer (2.37 Å) Y(2)-N(2) bond length. There is one shorter (2.36 Å) and one longer (2.79 Å) Y(2)-N(3) bond length. Sc(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form ScN4 tetrahedra that share corners with two equivalent Sc(1)N4 tetrahedra, corners with five equivalent Y(1)N5 trigonal bipyramids, and  an edgeedge with one Y(1)N5 trigonal bipyramid. The Sc(1)-N(1) bond length is 2.12 Å. The Sc(1)-N(2) bond length is 2.09 Å. The Sc(1)-N(3) bond length is 2.04 Å. The Sc(1)-N(4) bond length is 2.09 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Sc(1) atoms to form distorted NY4Sc2 octahedra that share corners with two equivalent N(3)Y4Sc trigonal bipyramids, edges with three equivalent N(1)Y4Sc2 octahedra, and edges with four equivalent N(3)Y4Sc trigonal bipyramids. In the second N site, N(1) is bonded to two equivalent Y(1), two equivalent Y(2), and two equivalent Sc(1) atoms to form distorted NY4Sc2 octahedra that share corners with six equivalent N(3)Y4Sc trigonal bipyramids, edges with three equivalent N(4)Y4Sc2 octahedra, and edges with two equivalent N(3)Y4Sc trigonal bipyramids. In the third N site, N(2) is bonded in a distorted see-saw-like geometry to one Y(1), two equivalent Y(2), and one Sc(1) atom. In the fourth N site, N(3) is bonded to two equivalent Y(1), two equivalent Y(2), and one Sc(1) atom to form distorted NY4Sc trigonal bipyramids that share  a cornercorner with one N(4)Y4Sc2 octahedra, corners with three equivalent N(1)Y4Sc2 octahedra,  an edgeedge with one N(1)Y4Sc2 octahedra, edges with two equivalent N(4)Y4Sc2 octahedra, and edges with two equivalent N(3)Y4Sc trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-63°.