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Title: Materials Data on NaNb3O8 by Materials Project

Abstract

NaNb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.70 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to eight O2- atoms to form distorted edge-sharing NbO8 hexagonal bipyramids. There are four shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-14531
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; NaNb3O8; Na-Nb-O
OSTI Identifier:
1190715
DOI:
https://doi.org/10.17188/1190715

Citation Formats

The Materials Project. Materials Data on NaNb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190715.
The Materials Project. Materials Data on NaNb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1190715
The Materials Project. 2020. "Materials Data on NaNb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1190715. https://www.osti.gov/servlets/purl/1190715. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190715,
title = {Materials Data on NaNb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.70 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to eight O2- atoms to form distorted edge-sharing NbO8 hexagonal bipyramids. There are four shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms.},
doi = {10.17188/1190715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}