DOI: 10.17188/1301448
title: Materials Data on Li4Fe3TeO12 by Materials Project

description: Li4Fe3TeO12 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 TeO6 octahedra, edges with two equivalent 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 2.00–2.30 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 TeO6 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 46–57°. There are a spread of Li–O bond distances ranging from 2.00–2.22 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 1.99–2.43 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–O bond distances ranging from 1.97–2.26 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 TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and edges with three LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. 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 six LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. 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 three LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.89 Å) and two longer (1.96 Å) Fe–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six LiO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Fe, and one Te atom to form distorted OLi2FeTe trigonal pyramids that share corners with ten OLi2FeTe trigonal pyramids and edges with two equivalent OLi2Fe2 trigonal pyramids. In the second O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with eight OLi2FeTe trigonal pyramids and edges with three OLi2Fe2 trigonal pyramids. In the third O site, O is bonded to two Li, one Fe, and one Te atom to form distorted OLi2FeTe trigonal pyramids that share corners with six OLi2FeTe trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the fourth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one Te atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Fe atoms.