YSc3N4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form YN6 octahedra that share corners with two equivalent Sc(2)N6 octahedra, corners with four equivalent Y(1)N6 octahedra, edges with four equivalent Sc(2)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form ScN6 octahedra that share corners with six equivalent Sc(1)N6 octahedra, edges with four equivalent Y(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with four equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Sc site, Sc(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form ScN6 octahedra that share corners with two equivalent Y(1)N6 octahedra, corners with four equivalent Sc(2)N6 octahedra, edges with four equivalent Y(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Y(1), two equivalent Sc(1), and two equivalent Sc(2) atoms to form NY2Sc4 octahedra that share corners with six equivalent N(1)Y2Sc4 octahedra, edges with four equivalent N(1)Y2Sc4 octahedra, and edges with eight equivalent N(2)YSc5 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Y(1), one Sc(2), and four equivalent Sc(1) atoms to form NYSc5 octahedra that share corners with six equivalent N(2)YSc5 octahedra, edges with four equivalent N(2)YSc5 octahedra, and edges with eight equivalent N(1)Y2Sc4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.
YSc3N4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form YN6 octahedra that share corners with two equivalent Sc(2)N6 octahedra, corners with four equivalent Y(1)N6 octahedra, edges with four equivalent Sc(2)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Y(1)-N(2) bond lengths are 2.38 Å. All Y(1)-N(1) bond lengths are 2.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form ScN6 octahedra that share corners with six equivalent Sc(1)N6 octahedra, edges with four equivalent Y(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with four equivalent Sc(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Sc(1)-N(1) bond lengths are 2.31 Å. All Sc(1)-N(2) bond lengths are 2.33 Å. In the second Sc site, Sc(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form ScN6 octahedra that share corners with two equivalent Y(1)N6 octahedra, corners with four equivalent Sc(2)N6 octahedra, edges with four equivalent Y(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedra are not tilted. Both Sc(2)-N(2) bond lengths are 2.23 Å. All Sc(2)-N(1) bond lengths are 2.32 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Y(1), two equivalent Sc(1), and two equivalent Sc(2) atoms to form NY2Sc4 octahedra that share corners with six equivalent N(1)Y2Sc4 octahedra, edges with four equivalent N(1)Y2Sc4 octahedra, and edges with eight equivalent N(2)YSc5 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Y(1), one Sc(2), and four equivalent Sc(1) atoms to form NYSc5 octahedra that share corners with six equivalent N(2)YSc5 octahedra, edges with four equivalent N(2)YSc5 octahedra, and edges with eight equivalent N(1)Y2Sc4 octahedra. The corner-sharing octahedral tilt angles range from 0-4°.