Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five LiLi7Mg5 cuboctahedra, edges with thirteen MgLi5Mg7 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.03–3.15 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to seven Li and five Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with eight LiLi7Mg5 cuboctahedra, edges with ten MgLi5Mg7 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.15 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.02–3.13 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine MgLi5Mg7 cuboctahedra, faces with eight LiLi7Mg5 cuboctahedra, and faces with twelve MgLi5Mg7 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are a spread of Li–Mg bond distances ranging from 3.04–3.19 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with five MgLi6Mg6 cuboctahedra, edges with thirteen LiLi7Mg5 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.15 Å. In the second Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi7Mg5 cuboctahedra, corners with twelve MgLi5Mg7 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine MgLi5Mg7 cuboctahedra, faces with eight MgLi5Mg7 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to five Li and seven Mg atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent MgLi5Mg7 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with eight MgLi5Mg7 cuboctahedra, edges with ten LiLi7Mg5 cuboctahedra, faces with ten LiLi7Mg5 cuboctahedra, and faces with ten MgLi5Mg7 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å.