Materials Data on Li3Mn(BO3)2 by Materials Project

Abstract

Li3Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–74°. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.32 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 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi3MnB trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids.