Materials Data on Li7Nb2Fe3O16 by Materials Project

Abstract

Li7Nb2Fe3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four LiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.81–2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the second O site, O is bonded to three Li and one Nb atom to form distorted OLi3Nb tetrahedra that share corners with two equivalent OLi3Fe tetrahedra, corners with three OLi2NbFe trigonal pyramids, and edges with two OLi2NbFe trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Li and one Fe atom. In the fourth O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with two equivalent OLi3Nb tetrahedra and corners with four OLi2NbFe trigonal pyramids. In the fifth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 tetrahedra that share corners with four OLi2NbFe tetrahedra and corners with three equivalent OLi2Fe2 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the seventh O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe trigonal pyramids that share corners with three OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, an edgeedge with one OLi3Nb tetrahedra, and an edgeedge with one OLi2NbFe trigonal pyramid. In the eighth O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe trigonal pyramids that share corners with three OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, an edgeedge with one OLi3Nb tetrahedra, and an edgeedge with one OLi2NbFe trigonal pyramid. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one Nb atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Nb, and two Fe atoms. In the eleventh O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2Fe2 tetrahedra, an edgeedge with one OLi2NbFe tetrahedra, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twelfth O site, O is bonded to two Li, one Nb, and one Fe atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2Fe2 tetrahedra, an edgeedge with one OLi2NbFe tetrahedra, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the thirteenth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with four OLi3Nb tetrahedra, corners with two OLi2NbFe trigonal pyramids, and edges with two OLi2NbFe tetrahedra. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Nb, and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Nb, and one Fe atom.