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Title: Materials Data on Nb4O9 by Materials Project

Abstract

Nb4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form distorted NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and an edgeedge with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.14 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three equivalent NbO6 octahedra and corners with four NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging frommore » 1.84–2.25 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1232391
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; Nb4O9; Nb-O
OSTI Identifier:
1722293
DOI:
https://doi.org/10.17188/1722293

Citation Formats

The Materials Project. Materials Data on Nb4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722293.
The Materials Project. Materials Data on Nb4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1722293
The Materials Project. 2020. "Materials Data on Nb4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1722293. https://www.osti.gov/servlets/purl/1722293. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1722293,
title = {Materials Data on Nb4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form distorted NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and an edgeedge with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.14 Å. In the third Nb+4.50+ site, Nb+4.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three equivalent NbO6 octahedra and corners with four NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. In the fourth Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.50+ atoms.},
doi = {10.17188/1722293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}