Materials Data on Li4Nb3TeO12 by Materials Project

Li4Nb3TeO12 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 2.06–2.32 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 2.05–2.33 Å. In the third 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 2.04–2.39 Å. In the fourth 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 2.07–2.31 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 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 Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 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 Nb–O bond distances ranging from 1.91–2.17 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms.