Materials Data on LiMg6Mo by Materials Project

Abstract

LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgLi2Mg8Mo2 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, faces with four equivalent MgLi2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.03–3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Mo atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgLi2Mg8Mo2 cuboctahedra, edges with four equivalent LiMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgLi2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.09 Å. Both Mg–Mo bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. There are two shorter (2.89 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent LiMg12 cuboctahedra, edges with eight equivalent MgLi2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with four equivalent MgLi2Mg8Mo2 cuboctahedra.