Materials Data on Li3Fe(BO3)2 by Materials Project

Abstract

Li3Fe(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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.68 Å. Fe3+ is bonded to seven O2- atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.43 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 1.38–1.40 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Fe3+, and one B3+ atom.