Materials Data on LiMn3(BO3)3 by Materials Project

Abstract

LiMn3(BO3)3 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 1.92–2.12 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share 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 2.02–2.15 Å. There are three 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 1.35–1.41 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 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.67+ and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.67+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom.