DOI: 10.17188/1300767
title: Materials Data on Li5Fe5O12 by Materials Project

description: Li5Fe5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fourth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the second O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the third O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi2Fe3 trigonal bipyramids and edges with five OLi3Fe2 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi3Fe2 trigonal bipyramids and edges with five OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi2Fe3 trigonal bipyramids and edges with five OLi3Fe2 trigonal bipyramids. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi3Fe2 trigonal bipyramids and edges with five OLi2Fe3 trigonal bipyramids. In the eighth O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Li and two Fe atoms. In the tenth O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li and two Fe atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.