Materials Data on LiMnBO3 by Materials Project

Abstract

LiMnBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. Mn2+ is bonded to seven O2- atoms to form distorted MnO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 2.21–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Li1+, one Mn2+, and one B3+ atom.