DOI: 10.17188/1291548
title: Materials Data on Li4Nb(TeO4)3 by Materials Project

description: Li4Nb(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 2.03–2.37 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 2.03–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.95–2.05 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.19 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.07–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2NbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the third O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra and an edgeedge with one OLi2NbTe tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.