Materials Data on Sc3Nb by Materials Project

Sc3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to eight Sc and four equivalent Nb atoms to form ScSc8Nb4 cuboctahedra that share corners with twelve equivalent ScSc8Nb4 cuboctahedra, edges with eight equivalent NbSc12 cuboctahedra, edges with sixteen ScSc8Nb4 cuboctahedra, faces with four equivalent NbSc12 cuboctahedra, and faces with fourteen ScSc8Nb4 cuboctahedra. All Sc–Sc bond lengths are 3.15 Å. All Sc–Nb bond lengths are 3.15 Å. In the second Sc site, Sc is bonded to eight equivalent Sc and four equivalent Nb atoms to form ScSc8Nb4 cuboctahedra that share corners with four equivalent ScSc8Nb4 cuboctahedra, corners with eight equivalent NbSc12 cuboctahedra, edges with twenty-four ScSc8Nb4 cuboctahedra, faces with six equivalent NbSc12 cuboctahedra, and faces with twelve ScSc8Nb4 cuboctahedra. All Sc–Nb bond lengths are 3.15 Å. Nb is bonded to twelve Sc atoms to form NbSc12 cuboctahedra that share corners with four equivalent NbSc12 cuboctahedra, corners with eight equivalent ScSc8Nb4 cuboctahedra, edges with eight equivalent NbSc12 cuboctahedra, edges with sixteen equivalent ScSc8Nb4 cuboctahedra, faces with four equivalent NbSc12 cuboctahedra, and faces with fourteen ScSc8Nb4 cuboctahedra.