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Title: Materials Data on NaV6O15 by Materials Project

Abstract

NaV6O15 crystallizes in the monoclinic Cm 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 2.37–2.77 Å. There are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are amore » spread of V–O bond distances ranging from 1.63–2.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.83+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded to four V+4.83+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220850
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaV6O15; Na-O-V
OSTI Identifier:
1689647
DOI:
https://doi.org/10.17188/1689647

Citation Formats

The Materials Project. Materials Data on NaV6O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689647.
The Materials Project. Materials Data on NaV6O15 by Materials Project. United States. doi:https://doi.org/10.17188/1689647
The Materials Project. 2019. "Materials Data on NaV6O15 by Materials Project". United States. doi:https://doi.org/10.17188/1689647. https://www.osti.gov/servlets/purl/1689647. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689647,
title = {Materials Data on NaV6O15 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV6O15 crystallizes in the monoclinic Cm 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 2.37–2.77 Å. There are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.83+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded to four V+4.83+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms.},
doi = {10.17188/1689647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}