Materials Data on Li3Nb4ZnO12 by Materials Project

Abstract

Li3Nb4ZnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.07–2.36 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 2.06–2.38 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 2.07–2.34 Å. There are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.14 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Nb+4.75+, and one Zn2+ atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.75+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.75+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Nb+4.75+, and one Zn2+ atom to form distorted corner-sharing OLiNb2Zn trigonal pyramids.