Materials Data on LiMg2 by Materials Project

Abstract

LiMg2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten equivalent LiLi2Mg10 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgLi5Mg7 cuboctahedra. Both Li–Li bond lengths are 3.10 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.18 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. In the second Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. In the third Mg site, Mg is bonded to five equivalent Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi5Mg7 cuboctahedra, faces with eight equivalent LiLi2Mg10 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.20 Å) Mg–Mg bond lengths.