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Title: Materials Data on NbH14C4NO14 by Materials Project

Abstract

NbC4H8O13NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and four NbC4H8O13 clusters. In each NbC4H8O13 cluster, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.34 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-758842
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; NbH14C4NO14; C-H-N-Nb-O
OSTI Identifier:
1291166
DOI:
10.17188/1291166

Citation Formats

The Materials Project. Materials Data on NbH14C4NO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291166.
The Materials Project. Materials Data on NbH14C4NO14 by Materials Project. United States. doi:10.17188/1291166.
The Materials Project. 2020. "Materials Data on NbH14C4NO14 by Materials Project". United States. doi:10.17188/1291166. https://www.osti.gov/servlets/purl/1291166. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291166,
title = {Materials Data on NbH14C4NO14 by Materials Project},
author = {The Materials Project},
abstractNote = {NbC4H8O13NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and four NbC4H8O13 clusters. In each NbC4H8O13 cluster, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.34 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nb5+ and two H1+ atoms.},
doi = {10.17188/1291166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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