DOI: 10.17188/1306131
title: Materials Data on Li4Nb3Fe3(TeO8)2 by Materials Project

description: Li4Nb3Fe3(TeO8)2 is Hausmannite-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 to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four NbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.89–2.28 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. There are two inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Te–O bond distances ranging from 1.97–2.63 Å. In the second Te2+ site, Te2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe3+, and one Te2+ atom to form corner-sharing OLiFe2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe3+ atoms to form corner-sharing OLiNbFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Te2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Te2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Te2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom.