Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with eighteen MgLi7Mg5 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi4Mg8 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi7Mg5 cuboctahedra. All Li–Li bond lengths are 3.09 Å. There are a spread of Li–Mg bond distances ranging from 3.05–3.10 Å. In the second Li site, Li is bonded to five Li and seven Mg atoms to form distorted LiLi5Mg7 cuboctahedra that share corners with nine equivalent LiLi5Mg7 cuboctahedra, corners with nine equivalent MgLi8Mg4 cuboctahedra, edges with eight MgLi7Mg5 cuboctahedra, edges with ten LiLi4Mg8 cuboctahedra, faces with nine LiLi4Mg8 cuboctahedra, and faces with eleven MgLi7Mg5 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.06–3.10 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Li bond lengths. There are three shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi5Mg7 cuboctahedra, edges with four equivalent LiLi4Mg8 cuboctahedra, edges with fourteen MgLi7Mg5 cuboctahedra, faces with ten LiLi4Mg8 cuboctahedra, and faces with ten MgLi7Mg5 cuboctahedra. In the fourth Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are one shorter (3.08 Å) and two longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to seven Li and five Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi4Mg8 cuboctahedra, corners with nine MgLi7Mg5 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten MgLi8Mg4 cuboctahedra, faces with nine MgLi7Mg5 cuboctahedra, and faces with eleven LiLi4Mg8 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Li bond lengths. Both Mg–Mg bond lengths are 3.11 Å.