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Title: Materials Data on Ba3As2H34O25 by Materials Project

Abstract

Ba3As2H34O25 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.90 Å. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are thirty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–Omore » 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth 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 twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-seventh 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 twenty-eighth 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 twenty-ninth 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 thirtieth 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 thirty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the thirty-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 thirty-third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194837
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; Ba3As2H34O25; As-Ba-H-O
OSTI Identifier:
1733171
DOI:
https://doi.org/10.17188/1733171

Citation Formats

The Materials Project. Materials Data on Ba3As2H34O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733171.
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The Materials Project. Materials Data on Ba3As2H34O25 by Materials Project. United States. doi:https://doi.org/10.17188/1733171
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The Materials Project. 2020. "Materials Data on Ba3As2H34O25 by Materials Project". United States. doi:https://doi.org/10.17188/1733171. https://www.osti.gov/servlets/purl/1733171. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1733171,
title = {Materials Data on Ba3As2H34O25 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3As2H34O25 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.90 Å. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are thirty-four 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth 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 twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-seventh 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 twenty-eighth 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 twenty-ninth 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 thirtieth 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 thirty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the thirty-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 thirty-third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one As5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two H1+ atoms.},
doi = {10.17188/1733171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1733171
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