Materials Data on LiMnO2 by Materials Project

Abstract

LiMnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted OLi3Mn3 octahedra that share corners with six equivalent OLiMn3 tetrahedra, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent OLi3Mn3 octahedra, corners with six equivalent OLiMn3 tetrahedra, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.