skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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; 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; NbO2; Nb-O
OSTI Identifier:
1280913
DOI:
https://doi.org/10.17188/1280913

Citation Formats

The Materials Project. Materials Data on NbO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280913.
The Materials Project. Materials Data on NbO2 by Materials Project. United States. doi:https://doi.org/10.17188/1280913
The Materials Project. 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},
author = {The 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}
}