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Title: Materials Data on NaV2O5 by Materials Project

Abstract

NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a distortedmore » T-shaped geometry to three V+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1180149
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:
1722369
DOI:
https://doi.org/10.17188/1722369

Citation Formats

The Materials Project. Materials Data on NaV2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722369.
The Materials Project. Materials Data on NaV2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1722369
The Materials Project. 2020. "Materials Data on NaV2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1722369. https://www.osti.gov/servlets/purl/1722369. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1722369,
title = {Materials Data on NaV2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms.},
doi = {10.17188/1722369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}