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Title: Materials Data on NaNb6O15F by Materials Project

Abstract

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,more » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-8084
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaNb6O15F; F-Na-Nb-O
OSTI Identifier:
1307922
DOI:
https://doi.org/10.17188/1307922

Citation Formats

The Materials Project. Materials Data on NaNb6O15F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307922.
The Materials Project. Materials Data on NaNb6O15F by Materials Project. United States. doi:https://doi.org/10.17188/1307922
The Materials Project. 2020. "Materials Data on NaNb6O15F by Materials Project". United States. doi:https://doi.org/10.17188/1307922. https://www.osti.gov/servlets/purl/1307922. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1307922,
title = {Materials Data on NaNb6O15F by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1307922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}