Materials Data on Li2Fe5B3O13 by Materials Project

Abstract

Li2Fe5B3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO7 pentagonal bipyramid, corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, edges with four equivalent FeO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO5 square pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.44 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.15 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 1.36–1.40 Å. 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 1.38–1.40 Å. In the third 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. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with three equivalent OLi3FeB trigonal bipyramids, and edges with two equivalent OFe4 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one Fe3+, and one B3+ atom to form distorted OLi3FeB trigonal bipyramids that share corners with three equivalent OFe4 tetrahedra, corners with two equivalent OLi3FeB trigonal bipyramids, and edges with two equivalent OLi3FeB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra.