Materials Data on LiMn2(BO3)2 by Materials Project

Abstract

LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.50+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.