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Title: Materials Data on BaZn2H16O11 by Materials Project

Abstract

BaZn2H16O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one BaZn2H16O9 framework. In the BaZn2H16O9 framework, Ba2+ is bonded in a 6-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.00 Å. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three H1+ and one O2- atom to form corner-sharing ZnH3O tetrahedra. There are a spread of Zn–H bond distances ranging from 1.60–1.77 Å. The Zn–O bond length is 2.25 Å. In the second Zn2+ site, Zn2+ is bonded to one H1+ and three O2- atoms to form corner-sharing ZnHO3 tetrahedra. The Zn–H bond length is 1.67 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Zn2+ atom. 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.more » In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Zn2+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.45 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the fifteenth 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 sixteenth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ 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:
1286521
Report Number(s):
mp-707945
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; BaZn2H16O11; Ba-H-O-Zn

Citation Formats

The Materials Project. Materials Data on BaZn2H16O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286521.
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The Materials Project. Materials Data on BaZn2H16O11 by Materials Project. United States. https://doi.org/10.17188/1286521
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The Materials Project. 2020. "Materials Data on BaZn2H16O11 by Materials Project". United States. https://doi.org/10.17188/1286521. https://www.osti.gov/servlets/purl/1286521.
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@article{osti_1286521,
title = {Materials Data on BaZn2H16O11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZn2H16O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one BaZn2H16O9 framework. In the BaZn2H16O9 framework, Ba2+ is bonded in a 6-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.00 Å. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three H1+ and one O2- atom to form corner-sharing ZnH3O tetrahedra. There are a spread of Zn–H bond distances ranging from 1.60–1.77 Å. The Zn–O bond length is 2.25 Å. In the second Zn2+ site, Zn2+ is bonded to one H1+ and three O2- atoms to form corner-sharing ZnHO3 tetrahedra. The Zn–H bond length is 1.67 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Zn2+ atom. 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 Ba2+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Zn2+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.45 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the fifteenth 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 sixteenth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.},
doi = {10.17188/1286521},
url = {https://www.osti.gov/biblio/1286521}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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