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Title: Materials Data on NbWNO6 by Materials Project

Abstract

(NbWO6)2N2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four ammonia molecules and one NbWO6 framework. In the NbWO6 framework, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of W–O bond distances ranging from 1.92–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry tomore » one Nb5+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220562
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; NbWNO6; N-Nb-O-W
OSTI Identifier:
1738841
DOI:
https://doi.org/10.17188/1738841

Citation Formats

The Materials Project. Materials Data on NbWNO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738841.
The Materials Project. Materials Data on NbWNO6 by Materials Project. United States. doi:https://doi.org/10.17188/1738841
The Materials Project. 2020. "Materials Data on NbWNO6 by Materials Project". United States. doi:https://doi.org/10.17188/1738841. https://www.osti.gov/servlets/purl/1738841. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738841,
title = {Materials Data on NbWNO6 by Materials Project},
author = {The Materials Project},
abstractNote = {(NbWO6)2N2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four ammonia molecules and one NbWO6 framework. In the NbWO6 framework, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of W–O bond distances ranging from 1.92–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.},
doi = {10.17188/1738841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}