U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbO2 by Materials Project
Abstract
NbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted corner-sharing NbO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.74–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NbO4 trigonal pyramids and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
- Publication Date:
- Other Number(s):
- mp-649729
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nb-O; NbO2; crystal structure
- OSTI Identifier:
- 1280913
- DOI:
- https://doi.org/10.17188/1280913
Citation Formats
Materials Data on NbO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280913.
Materials Data on NbO2 by Materials Project. United States. doi:https://doi.org/10.17188/1280913
2020.
"Materials Data on NbO2 by Materials Project". United States. doi:https://doi.org/10.17188/1280913. https://www.osti.gov/servlets/purl/1280913. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280913,
title = {Materials Data on NbO2 by Materials Project},
abstractNote = {NbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted corner-sharing NbO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.74–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NbO4 trigonal pyramids and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.},
doi = {10.17188/1280913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}