Materials Data on LiMg6V by Materials Project

Abstract

LiMg6V is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent V atoms to form LiMg10V2 cuboctahedra that share corners with six equivalent LiMg10V2 cuboctahedra, corners with twelve MgLi2Mg8V2 cuboctahedra, edges with four equivalent VLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8V2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.00–3.23 Å. Both Li–V bond lengths are 3.10 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent V atoms to form distorted MgLi2Mg8V2 cuboctahedra that share corners with four equivalent VLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8V2 cuboctahedra, edges with two equivalent VLi2Mg10 cuboctahedra, edges with four equivalent LiMg10V2 cuboctahedra, edges with twelve MgLi2Mg8V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent VLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8V2 cuboctahedra, edges with two equivalent VLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, faces with six equivalent LiMg10V2 cuboctahedra, and faces with twelve MgLi2Mg8V2 cuboctahedra. There are six shorter (3.12 Å) and one longer (3.14 Å) Mg–Mg bond lengths. Both Mg–V bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent V atoms to form distorted MgLi2Mg8V2 cuboctahedra that share corners with four equivalent LiMg10V2 cuboctahedra, corners with fourteen MgLi2Mg8V2 cuboctahedra, edges with two equivalent LiMg10V2 cuboctahedra, edges with four equivalent VLi2Mg10 cuboctahedra, edges with twelve MgMg10V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.23 Å. Both Mg–V bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10V2 cuboctahedra, corners with fourteen MgLi2Mg8V2 cuboctahedra, edges with two equivalent LiMg10V2 cuboctahedra, edges with sixteen MgLi2Mg8V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with six equivalent VLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8V2 cuboctahedra. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent V atoms to form distorted MgLi2Mg8V2 cuboctahedra that share corners with four equivalent VLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8V2 cuboctahedra, edges with two equivalent VLi2Mg10 cuboctahedra, edges with four equivalent LiMg10V2 cuboctahedra, edges with twelve MgLi2Mg8V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8V2 cuboctahedra. Both Mg–Li bond lengths are 3.10 Å. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–V bond lengths. V is bonded to two equivalent Li and ten Mg atoms to form VLi2Mg10 cuboctahedra that share corners with six equivalent VLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8V2 cuboctahedra, edges with four equivalent LiMg10V2 cuboctahedra, edges with fourteen MgLi2Mg8V2 cuboctahedra, faces with two equivalent LiMg10V2 cuboctahedra, faces with two equivalent VLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8V2 cuboctahedra.