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Title: Materials Data on BaAsHO4 by Materials Project

Abstract

Ba(AsO3OH) crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.93 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.81 Å. There are a spread of Ba–O bond distances ranging from 2.66–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the fourth 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 2.68–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–Omore » bond distances ranging from 2.71–3.19 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. 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 1.69–1.82 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fifth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the sixth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. 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 single-bond geometry to one Ba2+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one As5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196910
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; BaAsHO4; As-Ba-H-O
OSTI Identifier:
1684336
DOI:
https://doi.org/10.17188/1684336

Citation Formats

The Materials Project. Materials Data on BaAsHO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684336.
The Materials Project. Materials Data on BaAsHO4 by Materials Project. United States. doi:https://doi.org/10.17188/1684336
The Materials Project. 2019. "Materials Data on BaAsHO4 by Materials Project". United States. doi:https://doi.org/10.17188/1684336. https://www.osti.gov/servlets/purl/1684336. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684336,
title = {Materials Data on BaAsHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(AsO3OH) crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.93 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.81 Å. There are a spread of Ba–O bond distances ranging from 2.66–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the fourth 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 2.68–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the sixth 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 2.71–3.19 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. 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 1.69–1.82 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fifth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the sixth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. 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 single-bond geometry to one Ba2+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one As5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one As5+, and one H1+ atom.},
doi = {10.17188/1684336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}