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Title: Materials Data on NaNb6O16 by Materials Project

Abstract

NaNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.83 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to seven O atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 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 NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb site, Nb is bonded to six O atomsmore » to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are ten 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 distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three 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 distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1191321
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; NaNb6O16; Na-Nb-O
OSTI Identifier:
1753399
DOI:
https://doi.org/10.17188/1753399

Citation Formats

The Materials Project. Materials Data on NaNb6O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753399.
The Materials Project. Materials Data on NaNb6O16 by Materials Project. United States. doi:https://doi.org/10.17188/1753399
The Materials Project. 2020. "Materials Data on NaNb6O16 by Materials Project". United States. doi:https://doi.org/10.17188/1753399. https://www.osti.gov/servlets/purl/1753399. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753399,
title = {Materials Data on NaNb6O16 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.83 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to seven O atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 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 NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 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 NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are ten 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 distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three 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 distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.},
doi = {10.17188/1753399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}