Materials Data on LiMg6Co by Materials Project

LiMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Co atoms to form LiMg10Co2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Co2 cuboctahedra, edges with four equivalent CoLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.83–3.22 Å. Both Li–Co bond lengths are 3.00 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Co2 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are three shorter (3.02 Å) and five longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Co2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Co2 cuboctahedra, edges with twelve MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with six equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–Co bond lengths are 3.03 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are two shorter (3.01 Å) and two longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.03 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.91 Å. Co is bonded to two equivalent Li and ten Mg atoms to form CoLi2Mg10 cuboctahedra that share corners with six equivalent CoLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Co2 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with six MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra.