Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi8Mg4 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight MgLi8Mg4 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.07 Å. Both Li–Mg bond lengths are 3.06 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six LiLi10Mg2 cuboctahedra, edges with twelve MgLi8Mg4 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi8Mg4 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with ten LiLi10Mg2 cuboctahedra, and faces with ten MgLi8Mg4 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the fourth Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with six MgLi8Mg4 cuboctahedra, edges with twelve LiLi6Mg6 cuboctahedra, faces with four MgLi8Mg4 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.05 Å. There are two shorter (3.03 Å) and two longer (3.04 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi6Mg6 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi8Mg4 cuboctahedra, corners with twelve MgLi8Mg4 cuboctahedra, edges with three equivalent MgLi8Mg4 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with six MgLi8Mg4 cuboctahedra, and faces with fourteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å.