U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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}
}