DOI: 10.17188/1295437
title: Materials Data on Li6FeO5F by Materials Project

description: Li6FeO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, and edges with three LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. The Li–F bond length is 1.99 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the third Li site, Li is bonded to three O and one F atom to form LiO3F trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO4 trigonal pyramids, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–F bond length is 2.10 Å. In the fourth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There is one shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. The Li–F bond length is 2.03 Å. In the fifth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. The Li–F bond length is 1.90 Å. In the sixth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two LiO3F tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. The Li–F bond length is 1.91 Å. In the seventh Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. The Li–F bond length is 1.98 Å. In the eighth Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with five LiO3F trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. The Li–F bond length is 1.90 Å. In the ninth Li site, Li is bonded to three O and one F atom to form LiO3F trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. The Li–F bond length is 2.11 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the eleventh Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with three LiO3F tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. The Li–F bond length is 1.91 Å. In the twelfth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two FeO4 tetrahedra, corners with six LiO3F tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three LiO4 trigonal pyramids. There is two shorter (1.92 Å) and one longer (1.93 Å) Li–O bond length. The Li–F bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO3F tetrahedra, corners with eight LiO4 trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.79–1.83 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO3F tetrahedra, corners with eight LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.79–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, corners with four OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the second O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi5 trigonal bipyramids, corners with four OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the third O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fifth O site, O is bonded to five Li atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the sixth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the seventh O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4Fe trigonal bipyramids, corners with six OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the eighth O site, O is bonded to five Li atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the ninth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4Fe trigonal bipyramids, corners with six OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the tenth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. There are two inequivalent F sites. In the first F site, F is bonded to five Li atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the second F site, F is bonded to five Li atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids.