Materials Data on Li5Nb3OF18 by Materials Project

Abstract

Li5Nb3OF18 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.79 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.66 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.33 Å) Nb–O bond lengths. There is two shorter (1.96 Å) and two longer (1.97 Å) Nb–F bond length. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Nb–F bond distances ranging from 1.93–2.08 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Nb–F bond distances ranging from 1.92–2.08 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Nb5+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Nb5+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Nb5+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Nb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Nb5+ atom. In the thirteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Nb5+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Nb5+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Nb5+ atom.