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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNb(OF)2 by Materials Project

NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–F bond distances ranging from 2.29–2.82 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO2F by Materials Project

NaNbO2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.49 Å) and two longer (2.61 Å) Na–O bond lengths. There are one shorter (2.36 Å) and one longer (2.68 Å) Na–F bond lengths. Nb4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are two shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. Both Nb–F bond lengths are 2.17 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb4+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NbOF6 by Materials Project

Na3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and six F1- atoms to form distorted NaOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Na–O bond length is 2.39 Å. There are a spread of Na–F bond distances ranging from 2.26–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.70 Å. There are a spread of Na–F bond distances ranging from 2.29–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.60 Å. There are a spread of Na–F bond distances ranging from 2.31–2.63 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent NaOF6 pentagonal bipyramids and an edgeedge with one NaOF6 pentagonal bipyramid. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.06–2.14 Å. O2- is bonded in a 1-coordinate geometry to three Na1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form distorted corner-sharing FNa3Nb tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb6O15F by Materials Project

NaNb6O15F crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- 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 6–47°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted 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 15–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- 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 4–47°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and two equivalent F1- 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 2.04–2.07 Å. Both Nb–F bond lengths are 1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NbO4F5 by Materials Project

Na2NbO4F5 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Na is bonded to three O and three F atoms to form NaO3F3 octahedra that share corners with three equivalent NaO3F3 octahedra and corners with four equivalent NbO2F5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. There are a spread of Na–F bond distances ranging from 2.29–2.42 Å. Nb is bonded to two equivalent O and five F atoms to form distorted NbO2F5 pentagonal bipyramids that share corners with eight equivalent NaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. Both Nb–O bond lengths are 2.08 Å. There are a spread of Nb–F bond distances ranging from 1.94–2.01 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Nb, and one O atom. The O–O bond length is 1.39 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Na and one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom.

36 MATERIALS SCIENCE↗