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Title: Materials Data on NaV2O5 by Materials Project

Abstract

NaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.72 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.

Publication Date:
Other Number(s):
mp-19111
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; NaV2O5; Na-O-V
OSTI Identifier:
1193933
DOI:
https://doi.org/10.17188/1193933

Citation Formats

The Materials Project. Materials Data on NaV2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1193933.
The Materials Project. Materials Data on NaV2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1193933
The Materials Project. 2019. "Materials Data on NaV2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1193933. https://www.osti.gov/servlets/purl/1193933. Pub date:Sat Aug 31 00:00:00 EDT 2019
@article{osti_1193933,
title = {Materials Data on NaV2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.72 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.},
doi = {10.17188/1193933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {8}
}