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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 to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.24 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In themore » second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 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 Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. 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 distorted single-bond geometry to two Nb5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-33932
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:
1206683
DOI:
https://doi.org/10.17188/1206683

Citation Formats

The Materials Project. Materials Data on NbHO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206683.
The Materials Project. Materials Data on NbHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1206683
The Materials Project. 2020. "Materials Data on NbHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1206683. https://www.osti.gov/servlets/purl/1206683. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1206683,
title = {Materials Data on NbHO3 by Materials Project},
author = {The Materials Project},
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 to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.24 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 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 Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. 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 distorted single-bond geometry to two Nb5+ and one H1+ atom.},
doi = {10.17188/1206683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}