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

Title: Materials Data on Ba5As2(SO6)2 by Materials Project

Abstract

Ba5As2SO12S crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Ba5As2SO12 framework. In the Ba5As2SO12 framework, there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35more » Å. In the seventh 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 2.70–3.14 Å. In the eighth 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 2.74–3.11 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three 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 distorted single-bond geometry to three Ba2+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate 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 distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228464
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; Ba5As2(SO6)2; As-Ba-O-S
OSTI Identifier:
1737946
DOI:
https://doi.org/10.17188/1737946

Citation Formats

The Materials Project. Materials Data on Ba5As2(SO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737946.
The Materials Project. Materials Data on Ba5As2(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1737946
The Materials Project. 2020. "Materials Data on Ba5As2(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1737946. https://www.osti.gov/servlets/purl/1737946. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1737946,
title = {Materials Data on Ba5As2(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5As2SO12S crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Ba5As2SO12 framework. In the Ba5As2SO12 framework, there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the seventh 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 2.70–3.14 Å. In the eighth 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 2.74–3.11 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three 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 distorted single-bond geometry to three Ba2+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate 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 distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.},
doi = {10.17188/1737946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}