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Title: Materials Data on NaNb3O8 by Materials Project

Abstract

NaNb3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalentmore » Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-623854
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaNb3O8; Na-Nb-O
OSTI Identifier:
1278223
DOI:
10.17188/1278223

Citation Formats

The Materials Project. Materials Data on NaNb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278223.
The Materials Project. Materials Data on NaNb3O8 by Materials Project. United States. doi:10.17188/1278223.
The Materials Project. 2020. "Materials Data on NaNb3O8 by Materials Project". United States. doi:10.17188/1278223. https://www.osti.gov/servlets/purl/1278223. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278223,
title = {Materials Data on NaNb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1278223},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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