Materials Data on Li9(FeO4)2 by Materials Project

Abstract

Li9(FeO4)2 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the eleventh 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 1.92–2.15 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixteenth 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 1.90–2.29 Å. In the seventeenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the eighteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–1.93 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.85 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share corners with two OLi4Fe trigonal bipyramids, edges with two equivalent OLi5Fe octahedra, and an edgeedge with one OLi4Fe square pyramid. In the second O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Li and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the fifth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe square pyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi4Fe square pyramids, corners with three OLi4Fe trigonal bipyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 47°. In the sixth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe square pyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi4Fe square pyramids, corners with two OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 75°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the eighth O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra and corners with two OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the tenth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share corners with two OLi4Fe square pyramids and edges with two equivalent OLi5Fe octahedra. In the eleventh O site, O is bonded to four Li and one Fe atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the twelfth O site, O is bonded to four Li and one Fe atom to form a mixture of distorted edge and corner-sharing OLi4Fe trigonal bipyramids. In the thirteenth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with three OLi4Fe square pyramids, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi4Fe square pyramid, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the fifteenth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom. In the sixteenth O site, O is bonded in a 6-coordinate geometry to five Li and one Fe atom.