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Title: Materials Data on BaH2N2O5 by Materials Project

Abstract

BaN2H2O5 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.96 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the thirdmore » O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541221
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaH2N2O5; Ba-H-N-O
OSTI Identifier:
1265004
DOI:
https://doi.org/10.17188/1265004

Citation Formats

The Materials Project. Materials Data on BaH2N2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265004.
The Materials Project. Materials Data on BaH2N2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1265004
The Materials Project. 2020. "Materials Data on BaH2N2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1265004. https://www.osti.gov/servlets/purl/1265004. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1265004,
title = {Materials Data on BaH2N2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaN2H2O5 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.96 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.},
doi = {10.17188/1265004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}