Materials Data on Li11(FeO3)4 by Materials Project

Abstract

Li11(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.32 Å. In the third Li site, Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (1.93 Å) and one longer (2.34 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.28 Å. In the seventh Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.30 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the ninth Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.43 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (1.92 Å) and one longer (2.32 Å) Li–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.83–1.94 Å. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.94 Å. In the third Fe site, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.78 Å) and two longer (1.96 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.83–1.94 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, edges with three OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with three OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe2 octahedra. In the fourth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, edges with two equivalent OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the fifth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe tetrahedra, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi3Fe tetrahedra, and edges with five OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the sixth O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share a cornercorner with one OLi4Fe2 octahedra, corners with three OLi3Fe tetrahedra, and corners with four OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the seventh O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the eighth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with six OLi4Fe trigonal bipyramids, edges with three OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the ninth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the tenth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with six OLi4Fe trigonal bipyramids, edges with two equivalent OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the eleventh O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the twelfth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with two OLi4Fe trigonal bipyramids, and edges with six OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°.