Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Ba(H8O5)2 by Materials Project

Abstract

(Ba(H8O5)2)2(Ba(H5O3)3)2H2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule; one Ba(H5O3)3 sheet oriented in the (0, 0, 1) direction; and one Ba(H8O5)2 sheet oriented in the (0, 0, 1) direction. In the Ba(H5O3)3 sheet, Ba is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ba–H bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.90 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a 2-coordinate geometry to one Ba and two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom.more » The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two H atoms. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba and three H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the Ba(H8O5)2 sheet, Ba is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ba–H bond length is 2.73 Å. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a 1-coordinate geometry to one Ba and two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ba and three H atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-626340
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; Ba(H8O5)2; Ba-H-O
OSTI Identifier:
1278639
DOI:
https://doi.org/10.17188/1278639

Citation Formats

The Materials Project. Materials Data on Ba(H8O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278639.
Copy to clipboard
The Materials Project. Materials Data on Ba(H8O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278639
Copy to clipboard
The Materials Project. 2020. "Materials Data on Ba(H8O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278639. https://www.osti.gov/servlets/purl/1278639. Pub date:Wed Jul 15 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1278639,
title = {Materials Data on Ba(H8O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ba(H8O5)2)2(Ba(H5O3)3)2H2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule; one Ba(H5O3)3 sheet oriented in the (0, 0, 1) direction; and one Ba(H8O5)2 sheet oriented in the (0, 0, 1) direction. In the Ba(H5O3)3 sheet, Ba is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ba–H bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.90 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a 2-coordinate geometry to one Ba and two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two H atoms. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba and three H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the Ba(H8O5)2 sheet, Ba is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ba–H bond length is 2.73 Å. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a 1-coordinate geometry to one Ba and two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Ba and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ba and three H atoms.},
doi = {10.17188/1278639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1278639
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: