DOI: 10.17188/1305325
title: Materials Data on Li4Fe(TeO4)3 by Materials Project

description: Li4Fe(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 2.00–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TeO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms.