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Title: Materials Data on NbHO3 by Materials Project

Abstract

HNbO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and one Nb2HO5 sheet oriented in the (0, 0, 1) direction. In the Nb2HO5 sheet, there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.71 Å) and one longer (2.60 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.53 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.59 Å) Nb–O bond length. In the fourth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.03–2.60 Å. There are two 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 1.53 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometrymore » to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-626536
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:
1278691
DOI:
10.17188/1278691

Citation Formats

The Materials Project. Materials Data on NbHO3 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1278691.
The Materials Project. Materials Data on NbHO3 by Materials Project. United States. doi:10.17188/1278691.
The Materials Project. 2013. "Materials Data on NbHO3 by Materials Project". United States. doi:10.17188/1278691. https://www.osti.gov/servlets/purl/1278691. Pub date:Mon Jun 17 00:00:00 EDT 2013
@article{osti_1278691,
title = {Materials Data on NbHO3 by Materials Project},
author = {The Materials Project},
abstractNote = {HNbO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and one Nb2HO5 sheet oriented in the (0, 0, 1) direction. In the Nb2HO5 sheet, there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.71 Å) and one longer (2.60 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.53 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.59 Å) Nb–O bond length. In the fourth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 2.03–2.60 Å. There are two 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 1.53 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom.},
doi = {10.17188/1278691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {6}
}

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