Materials Data on MgSc3 by Materials Project

Abstract

MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent MgMg6Sc6 cuboctahedra, corners with twelve equivalent ScSc12 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve equivalent ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sc bond lengths are 3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent ScMg3Sc9 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with six equivalent ScSc12 cuboctahedra, corners with twelve equivalent MgMg6Sc6 cuboctahedra, edges with eighteen ScMg3Sc9 cuboctahedra, faces with two equivalent MgMg6Sc6 cuboctahedra, and faces with eighteen ScMg3Sc9 cuboctahedra. All Sc–Sc bond lengths are 3.26 Å.