Materials Data on LiMn2O3 by Materials Project

Abstract

LiMn2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 MnO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.15 Å) and four longer (2.21 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 MnO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.09–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.14–2.18 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two Li1+ and four Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.