Materials Data on MgSc2 by Materials Project

Abstract

MgSc2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Sc atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with eighteen ScMg6Sc6 cuboctahedra, faces with ten equivalent MgMg4Sc8 cuboctahedra, and faces with ten ScMg6Sc6 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.16–3.22 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Mg and six Sc atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven equivalent MgMg4Sc8 cuboctahedra, edges with eleven ScMg6Sc6 cuboctahedra, faces with six equivalent MgMg4Sc8 cuboctahedra, and faces with fourteen ScMg6Sc6 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.25–3.33 Å. In the second Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven ScMg6Sc6 cuboctahedra, edges with eleven equivalent MgMg4Sc8 cuboctahedra, faces with four equivalent MgMg4Sc8 cuboctahedra, and faces with sixteen ScMg6Sc6 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.33 Å) Sc–Sc bond lengths.