Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Sc(2), four equivalent Sc(1), and five equivalent Zr(1) atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with five equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with six equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with five equivalent Sc(1)Zr5Sc7 cuboctahedra, faces with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, and faces with eight equivalent Zr(1)Zr3Sc9 cuboctahedra. In the second Sc site, Sc(2) is bonded to three equivalent Sc(1), five equivalent Sc(2), and four equivalent Zr(1) atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with two equivalent Sc(2)Zr4Sc8 cuboctahedra, edges with seven equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with nine equivalent Zr(1)Zr3Sc9 cuboctahedra, faces with six equivalent Zr(1)Zr3Sc9 cuboctahedra, faces with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, and faces with seven equivalent Sc(1)Zr5Sc7 cuboctahedra. Zr(1) is bonded to four equivalent Sc(2), five equivalent Sc(1), and three equivalent Zr(1) atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with four equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with five equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with nine equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with six equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with six equivalent Zr(1)Zr3Sc9 cuboctahedra, and faces with eight equivalent Sc(1)Zr5Sc7 cuboctahedra.
Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Sc(2), four equivalent Sc(1), and five equivalent Zr(1) atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with five equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with six equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with five equivalent Sc(1)Zr5Sc7 cuboctahedra, faces with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, and faces with eight equivalent Zr(1)Zr3Sc9 cuboctahedra. There is one shorter (3.23 Å) and two longer (3.32 Å) Sc(1)-Sc(2) bond lengths. There are two shorter (3.22 Å) and two longer (3.29 Å) Sc(1)-Sc(1) bond lengths. There are a spread of Sc(1)-Zr(1) bond distances ranging from 3.14-3.34 Å. In the second Sc site, Sc(2) is bonded to three equivalent Sc(1), five equivalent Sc(2), and four equivalent Zr(1) atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with two equivalent Sc(2)Zr4Sc8 cuboctahedra, edges with seven equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with nine equivalent Zr(1)Zr3Sc9 cuboctahedra, faces with six equivalent Zr(1)Zr3Sc9 cuboctahedra, faces with seven equivalent Sc(2)Zr4Sc8 cuboctahedra, and faces with seven equivalent Sc(1)Zr5Sc7 cuboctahedra. There are a spread of Sc(2)-Sc(2) bond distances ranging from 3.11-3.34 Å. There are two shorter (3.22 Å) and two longer (3.26 Å) Sc(2)-Zr(1) bond lengths. Zr(1) is bonded to four equivalent Sc(2), five equivalent Sc(1), and three equivalent Zr(1) atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent Sc(2)Zr4Sc8 cuboctahedra, corners with six equivalent Sc(1)Zr5Sc7 cuboctahedra, corners with six equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with four equivalent Zr(1)Zr3Sc9 cuboctahedra, edges with five equivalent Sc(1)Zr5Sc7 cuboctahedra, edges with nine equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with six equivalent Sc(2)Zr4Sc8 cuboctahedra, faces with six equivalent Zr(1)Zr3Sc9 cuboctahedra, and faces with eight equivalent Sc(1)Zr5Sc7 cuboctahedra. There is one shorter (3.09 Å) and two longer (3.29 Å) Zr(1)-Zr(1) bond lengths.