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Title: Materials Data on NbHO3 by Materials Project

Abstract

HNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to one H1+ and three O2- atoms. The Nb–H bond length is 1.73 Å. There are a spread of Nb–O bond distances ranging from 1.22–2.47 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.08 Å) and one longer (2.50 Å) Nb–H bond lengths. There are a spread of Nb–O bond distances ranging from 2.26–2.60 Å. In the third Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Nb–H bond length is 2.36 Å. There are a spread of Nb–O bond distances ranging from 1.66–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nb–H bond length is 2.35 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry tomore » two Nb5+ and one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Nb5+ and one O2- atom. The H–O bond length is 1.20 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+, one H1+, and one O2- atom. The O–O bond length is 1.63 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+, one H1+, and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626528
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; NbHO3; H-Nb-O
OSTI Identifier:
1278688
DOI:
10.17188/1278688

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbHO3 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1278688.
Persson, Kristin, & Project, Materials. Materials Data on NbHO3 by Materials Project. United States. doi:10.17188/1278688.
Persson, Kristin, and Project, Materials. 2013. "Materials Data on NbHO3 by Materials Project". United States. doi:10.17188/1278688. https://www.osti.gov/servlets/purl/1278688. Pub date:Tue Oct 29 00:00:00 EDT 2013
@article{osti_1278688,
title = {Materials Data on NbHO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to one H1+ and three O2- atoms. The Nb–H bond length is 1.73 Å. There are a spread of Nb–O bond distances ranging from 1.22–2.47 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.08 Å) and one longer (2.50 Å) Nb–H bond lengths. There are a spread of Nb–O bond distances ranging from 2.26–2.60 Å. In the third Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Nb–H bond length is 2.36 Å. There are a spread of Nb–O bond distances ranging from 1.66–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nb–H bond length is 2.35 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Nb5+ and one O2- atom. The H–O bond length is 1.20 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+, one H1+, and one O2- atom. The O–O bond length is 1.63 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+, one H1+, and one O2- atom.},
doi = {10.17188/1278688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {10}
}

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