Materials Data on Li(MoO2)2 by Materials Project

Abstract

Li(MoO2)2 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.05 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.16 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are four shorter (2.17 Å) and two longer (2.18 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ atoms.