DOI: 10.17188/1302533
title: Materials Data on Li6Mn5Fe(BO3)6 by Materials Project

description: Li6Mn5Fe(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two equivalent LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two equivalent LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, corners with two equivalent LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with eleven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiMnFeB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiMnFeB tetrahedra and an edgeedge with one OLiMn2B tetrahedra.