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Title: Materials Data on BaB2H2O5 by Materials Project

Abstract

BaB2H2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Ba–H bond lengths are 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two H1+ and nine O2- atoms. Both Ba–H bond lengths are 2.89 Å. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fourth B3+ site, B3+ is bonded to fourmore » O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 Ba2+ and 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290876
Report Number(s):
mp-757727
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaB2H2O5; B-Ba-H-O

Citation Formats

The Materials Project. Materials Data on BaB2H2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290876.
The Materials Project. Materials Data on BaB2H2O5 by Materials Project. United States. https://doi.org/10.17188/1290876
The Materials Project. 2020. "Materials Data on BaB2H2O5 by Materials Project". United States. https://doi.org/10.17188/1290876. https://www.osti.gov/servlets/purl/1290876.
@article{osti_1290876,
title = {Materials Data on BaB2H2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaB2H2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Ba–H bond lengths are 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two H1+ and nine O2- atoms. Both Ba–H bond lengths are 2.89 Å. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 Ba2+ and 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms.},
doi = {10.17188/1290876},
url = {https://www.osti.gov/biblio/1290876}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}