Materials Data on LiMoO2 by Materials Project

Abstract

LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (1.99 Å) and four longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mo–O bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.