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Title: Materials Data on Na7V2O6 by Materials Project

Abstract

Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom tomore » form a mixture of distorted face, edge, and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 50–55°. In the second O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V+2.50+ atom.« less

Publication Date:
Other Number(s):
mp-849512
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; Na7V2O6; Na-O-V
OSTI Identifier:
1308304
DOI:
https://doi.org/10.17188/1308304

Citation Formats

The Materials Project. Materials Data on Na7V2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308304.
The Materials Project. Materials Data on Na7V2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1308304
The Materials Project. 2020. "Materials Data on Na7V2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1308304. https://www.osti.gov/servlets/purl/1308304. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308304,
title = {Materials Data on Na7V2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted face, edge, and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 50–55°. In the second O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V+2.50+ atom.},
doi = {10.17188/1308304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}