Materials Data on Mg2Sc by Materials Project

Abstract

Mg2Sc is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg9Sc3 cuboctahedra, edges with nine MgMg8Sc4 cuboctahedra, edges with nine equivalent ScMg7Sc5 cuboctahedra, faces with six equivalent ScMg7Sc5 cuboctahedra, and faces with fourteen MgMg8Sc4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Mg–Sc bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with seven equivalent ScMg7Sc5 cuboctahedra, edges with eleven MgMg9Sc3 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.19 Å) and two longer (3.22 Å) Mg–Sc bond lengths. Sc is bonded to seven Mg and five equivalent Sc atoms to form ScMg7Sc5 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with two equivalent ScMg7Sc5 cuboctahedra, edges with sixteen MgMg8Sc4 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are three shorter (3.23 Å) and two longer (3.24 Å) Sc–Sc bond lengths.