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Title: Materials Data on Nb2O5 by Materials Project

Abstract

Nb2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 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 NbO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry tomore » two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-776896
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; Nb2O5; Nb-O
OSTI Identifier:
1304538
DOI:
10.17188/1304538

Citation Formats

The Materials Project. Materials Data on Nb2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304538.
The Materials Project. Materials Data on Nb2O5 by Materials Project. United States. doi:10.17188/1304538.
The Materials Project. 2020. "Materials Data on Nb2O5 by Materials Project". United States. doi:10.17188/1304538. https://www.osti.gov/servlets/purl/1304538. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304538,
title = {Materials Data on Nb2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Nb–O bond distances ranging from 1.86–1.89 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 NbO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms.},
doi = {10.17188/1304538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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