ScAlN2 crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ScN4 tetrahedra that share corners with four equivalent Sc(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Sc(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing NSc2Al2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form corner-sharing NSc2Al2 tetrahedra.
ScAlN2 crystallizes in the orthorhombic Pna2_1 space group. Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ScN4 tetrahedra that share corners with four equivalent Sc(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. There is one shorter (2.14 Å) and one longer (2.16 Å) Sc(1)-N(1) bond length. There is one shorter (2.08 Å) and one longer (2.09 Å) Sc(1)-N(2) bond length. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Sc(1)N4 tetrahedra. Both Al(1)-N(1) bond lengths are 1.93 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Al(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing NSc2Al2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form corner-sharing NSc2Al2 tetrahedra.