DOE OSTI2020
Mg3Lu is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc 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 Lu atoms to form MgLu4Mg8 cuboctahedra that share corners with four equivalent LuMg12 cuboctahedra, corners with fourteen MgLu4Mg8 cuboctahedra, edges with six equivalent LuMg12 cuboctahedra, edges with twelve MgLu4Mg8 cuboctahedra, faces with four equivalent LuMg12 cuboctahedra, and faces with sixteen MgLu4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. There are two shorter (3.23 Å) and two longer (3.30 Å) Mg–Lu bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Lu atoms to form MgLu4Mg8 cuboctahedra that share corners with four equivalent LuMg12 cuboctahedra, corners with fourteen MgLu4Mg8 cuboctahedra, edges with six equivalent LuMg12 cuboctahedra, edges with twelve equivalent MgLu4Mg8 cuboctahedra, faces with four equivalent LuMg12 cuboctahedra, and faces with sixteen MgLu4Mg8 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.30 Å) Mg–Lu bond lengths. Lu is bonded to twelve Mg atoms to form LuMg12 cuboctahedra that share corners with six equivalent LuMg12 cuboctahedra, corners with twelve MgLu4Mg8 cuboctahedra, edges with eighteen MgLu4Mg8 cuboctahedra, faces with eight equivalent LuMg12 cuboctahedra, and faces with twelve MgLu4Mg8 cuboctahedra.