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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

Publication Date:
Other Number(s):
mp-626340
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; Ba(H8O5)2; Ba-H-O
OSTI Identifier:
1278639
DOI:
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.
The Materials Project. Materials Data on Ba(H8O5)2 by Materials Project. United States. doi:10.17188/1278639.
The Materials Project. 2020. "Materials Data on Ba(H8O5)2 by Materials Project". United States. doi:10.17188/1278639. https://www.osti.gov/servlets/purl/1278639. Pub date:Wed Jul 15 00:00:00 EDT 2020
@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 = {2020},
month = {7}
}

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