DOI: 10.17188/1301327
title: Materials Data on Li6Fe(BO3)3 by Materials Project

description: Li6Fe(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 FeO7 pentagonal bipyramid, an edgeedge with one FeO7 pentagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.82–1.94 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 1.91–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one FeO7 pentagonal bipyramid, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. Fe3+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with two equivalent FeO7 pentagonal bipyramids, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.34 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 1.37–1.40 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 (1.39 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 (1.38 Å) and one longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to three Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi3FeB trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.