Materials Data on LiMnBO3 by Materials Project

Abstract

LiMnBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent MnO5 square pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.14–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra.