Materials Data on Li3NbHO2F7 by Materials Project

Abstract

Li3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to one O and five F atoms. The Li–O bond length is 2.18 Å. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. In the second Li site, Li is bonded to one O and five F atoms to form distorted LiOF5 octahedra that share corners with four equivalent NbO2F5 pentagonal bipyramids. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.97–2.34 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one O and five F atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 2.04–2.43 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There is one shorter (1.95 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.95–2.04 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. In the second H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Li and one H atom. In the second F site, F is bonded in a trigonal planar geometry to two Li and one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Nb atom. In the fourth F site, F is bonded in a 3-coordinate geometry to two Li and one Nb atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Li and one H atom. In the sixth F site, F is bonded in a tetrahedral geometry to three Li and one Nb atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Li and one Nb atom.