Materials Data on LiMg5 by Materials Project

Abstract

LiMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with eighteen MgLi2Mg10 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.16 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with eighteen equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg12 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen MgLi2Mg10 cuboctahedra. There are six shorter (3.15 Å) and four longer (3.16 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with nine equivalent LiMg12 cuboctahedra, corners with nine equivalent MgLi3Mg9 cuboctahedra, edges with eighteen MgLi2Mg10 cuboctahedra, faces with three equivalent LiMg12 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.