Y3ScN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form YN6 octahedra that share corners with three equivalent Y(2)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with three equivalent Y(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with six equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Y site, Y(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing YN6 octahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent N(1) atoms to form ScN6 octahedra that share corners with six equivalent Y(1)N6 octahedra, edges with six equivalent Y(1)N6 octahedra, and edges with six equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Y(1) and three equivalent Sc(1) atoms to form NY3Sc3 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(2)Y6 octahedra, and edges with nine equivalent N(1)Y3Sc3 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form NY6 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(1)Y3Sc3 octahedra, and edges with nine equivalent N(2)Y6 octahedra. The corner-sharing octahedra are not tilted.
Y3ScN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form YN6 octahedra that share corners with three equivalent Y(2)N6 octahedra, corners with three equivalent Sc(1)N6 octahedra, edges with three equivalent Y(2)N6 octahedra, edges with three equivalent Sc(1)N6 octahedra, and edges with six equivalent Y(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. All Y(1)-N(1) bond lengths are 2.43 Å. All Y(1)-N(2) bond lengths are 2.44 Å. In the second Y site, Y(2) is bonded to six equivalent N(2) atoms to form a mixture of corner and edge-sharing YN6 octahedra. The corner-sharing octahedra are not tilted. All Y(2)-N(2) bond lengths are 2.44 Å. Sc(1) is bonded to six equivalent N(1) atoms to form ScN6 octahedra that share corners with six equivalent Y(1)N6 octahedra, edges with six equivalent Y(1)N6 octahedra, and edges with six equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sc(1)-N(1) bond lengths are 2.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Y(1) and three equivalent Sc(1) atoms to form NY3Sc3 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(2)Y6 octahedra, and edges with nine equivalent N(1)Y3Sc3 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to three equivalent Y(1) and three equivalent Y(2) atoms to form NY6 octahedra that share corners with three equivalent N(1)Y3Sc3 octahedra, corners with three equivalent N(2)Y6 octahedra, edges with three equivalent N(1)Y3Sc3 octahedra, and edges with nine equivalent N(2)Y6 octahedra. The corner-sharing octahedra are not tilted.