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Title: Materials Data on Na3VO4 by Materials Project

Abstract

Na3VO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one V5+ atom to form distorted edge-sharing ONa4V square pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded inmore » a 1-coordinate geometry to four Na1+ and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-779358
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; Na3VO4; Na-O-V
OSTI Identifier:
1306328
DOI:
10.17188/1306328

Citation Formats

The Materials Project. Materials Data on Na3VO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306328.
The Materials Project. Materials Data on Na3VO4 by Materials Project. United States. doi:10.17188/1306328.
The Materials Project. 2020. "Materials Data on Na3VO4 by Materials Project". United States. doi:10.17188/1306328. https://www.osti.gov/servlets/purl/1306328. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306328,
title = {Materials Data on Na3VO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3VO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one V5+ atom to form distorted edge-sharing ONa4V square pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V5+ atom.},
doi = {10.17188/1306328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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