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Title: Materials Data on NaV5MoO15 by Materials Project

Abstract

NaV5MoO15 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 2.36–2.82 Å. There are five inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. In the third V+4.60+ site, V+4.60+ 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+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.32 Å. In the fifth V+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distancesmore » ranging from 1.72–2.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+4.60+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four V+4.60+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV4 trigonal pyramids and edges with two equivalent OV3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three V+4.60+ and one Mo6+ atom to form distorted OV3Mo tetrahedra that share corners with two equivalent OV3Mo tetrahedra and edges with two equivalent OV4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.60+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V+4.60+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.60+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.60+ and two equivalent Mo6+ atoms.« less

Publication Date:
Other Number(s):
mp-1220962
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; NaV5MoO15; Mo-Na-O-V
OSTI Identifier:
1725168
DOI:
https://doi.org/10.17188/1725168

Citation Formats

The Materials Project. Materials Data on NaV5MoO15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725168.
The Materials Project. Materials Data on NaV5MoO15 by Materials Project. United States. doi:https://doi.org/10.17188/1725168
The Materials Project. 2019. "Materials Data on NaV5MoO15 by Materials Project". United States. doi:https://doi.org/10.17188/1725168. https://www.osti.gov/servlets/purl/1725168. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725168,
title = {Materials Data on NaV5MoO15 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV5MoO15 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 2.36–2.82 Å. There are five inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. In the third V+4.60+ site, V+4.60+ 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+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.32 Å. In the fifth V+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+4.60+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four V+4.60+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV4 trigonal pyramids and edges with two equivalent OV3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three V+4.60+ and one Mo6+ atom to form distorted OV3Mo tetrahedra that share corners with two equivalent OV3Mo tetrahedra and edges with two equivalent OV4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.60+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V+4.60+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.60+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.60+ and two equivalent Mo6+ atoms.},
doi = {10.17188/1725168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}