ScAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Sc(1) is bonded to six N(1,1) atoms to form ScN6 octahedra that share corners with two equivalent Al(1)N6 octahedra, corners with four equivalent Sc(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Al(1) is bonded to six N(1,1) atoms to form AlN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with four equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
ScAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Sc(1) is bonded to six N(1,1) atoms to form ScN6 octahedra that share corners with two equivalent Al(1)N6 octahedra, corners with four equivalent Sc(1)N6 octahedra, edges with four equivalent Sc(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. All Sc(1)-N(1,1) bond lengths are 2.20 Å. Al(1) is bonded to six N(1,1) atoms to form AlN6 octahedra that share corners with two equivalent Sc(1)N6 octahedra, corners with four equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Sc(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two shorter (1.99 Å) and four longer (2.20 Å) Al(1)-N(1,1) bond lengths. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There is one shorter (1.99 Å) and two longer (2.20 Å) N(1)-Al(1) bond lengths. In the second N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(1) is bonded to three equivalent Sc(1) and three equivalent Al(1) atoms to form a mixture of edge and corner-sharing NSc3Al3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. All N(1)-Sc(1) bond lengths are 2.20 Å.