Materials Data on Mg5Sc by Materials Project

Abstract

Mg5Sc is Magnesium-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.30 Å. Both Mg–Sc bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with nine equivalent MgMg9Sc3 cuboctahedra, corners with nine equivalent ScMg12 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg12 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are four shorter (3.16 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Sc bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. Both Mg–Sc bond lengths are 3.20 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra.