Materials Data on Na3NbHO2F7 by Materials Project

Abstract

Na3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 pentagonal bipyramids that share a cornercorner with one NaOF5 octahedra, corners with three equivalent NbO2F5 pentagonal bipyramids, an edgeedge with one NaOF5 octahedra, an edgeedge with one NaOF6 pentagonal bipyramid, and an edgeedge with one NbO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.30–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.62 Å. There are a spread of Na–F bond distances ranging from 2.37–2.76 Å. In the third Na site, Na is bonded to one O and five F atoms to form NaOF5 octahedra that share a cornercorner with one NaOF6 pentagonal bipyramid, corners with four equivalent NbO2F5 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The Na–O bond length is 2.46 Å. There are a spread of Na–F bond distances ranging from 2.30–2.41 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent NaOF5 octahedra, corners with three equivalent NaOF6 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There is one shorter (1.97 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.96–2.06 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 1.15 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 4-coordinate geometry to two Na, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Na and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the fifth F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the sixth F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventh F site, F is bonded in a distorted tetrahedral geometry to three Na and one Nb atom.