Materials Data on Li4Nb(FeO4)3 by Materials Project

Abstract

Li4Nb(FeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with six FeO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, edges with three FeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 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 two equivalent LiO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.88 Å) and four longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.85 Å) and four longer (1.94 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Nb, and one Fe atom. In the second O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O is bonded to two Li, one Nb, and one Fe atom to form a mixture of distorted edge and corner-sharing OLi2NbFe trigonal pyramids. In the fourth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Nb, and one Fe atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Fe atoms.