Materials Data on LiMg14Mo by Materials Project

Abstract

LiMg14Mo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with six equivalent LiMg12 cuboctahedra, corners with twelve equivalent MgMg10Mo2 cuboctahedra, edges with six equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgLi2Mg10 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.16 Å) Li–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with fourteen MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg12 cuboctahedra, edges with eight MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with fourteen MgLi2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. Both Mg–Mo bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, ten Mg, and one Mo atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.27 Å. The Mg–Mo bond length is 2.99 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with three equivalent LiMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgLi2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgLi2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.