Materials Data on Nb6O15F by Materials Project

Abstract

Nb6O15F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded to five O and two equivalent F atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. Both Nb–F bond lengths are 1.99 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.94–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Nb atoms. F is bonded in a linear geometry to two equivalent Nb atoms.