Materials Data on Li3NbOF6 by Materials Project

Abstract

Li3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.37 Å. There are a spread of Li–F bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to one O2- and six F1- atoms to form distorted LiOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.94–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Li–O bond length is 2.54 Å. There are a spread of Li–F bond distances ranging from 2.02–2.41 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent LiOF6 pentagonal bipyramids and an edgeedge with one LiOF6 pentagonal bipyramid. The Nb–O bond length is 1.77 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.14 Å. O2- is bonded in a 2-coordinate geometry to three Li1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Nb5+ atom to form distorted corner-sharing FLi3Nb tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom.