Materials Data on Li2Mn(BO3)2 by Materials Project

Li2Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 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 is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 1.32–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn4+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mn4+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with two equivalent OLi2MnB tetrahedra and corners with four equivalent OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+ and two equivalent Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four equivalent OLi2MnB tetrahedra and corners with two equivalent OLi2Mn2 trigonal pyramids.