Materials Data on Ba3As2S8O7 by Materials Project

doi:10.17188/1715736

Title: Materials Data on Ba3As2S8O7 by Materials Project

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Abstract

Ba3As2S8O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five S+0.25- and five O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.57 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four S+0.25- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.67 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S+0.25- and three O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.25- atoms. There are a spread of As–S bond distances ranging from 2.15–2.31 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four S+0.25- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196689

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; Ba3As2S8O7; As-Ba-O-S

OSTI Identifier:: 1715736

DOI:: https://doi.org/10.17188/1715736

Citation Formats


                    The Materials Project. Materials Data on Ba3As2S8O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715736.

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                    The Materials Project. Materials Data on Ba3As2S8O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715736

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                    The Materials Project. 2019.  
"Materials Data on Ba3As2S8O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715736.  https://www.osti.gov/servlets/purl/1715736. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1715736,

  title        = {Materials Data on Ba3As2S8O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3As2S8O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five S+0.25- and five O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.57 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four S+0.25- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.67 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S+0.25- and three O2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.25- atoms. There are a spread of As–S bond distances ranging from 2.15–2.31 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four S+0.25- atoms. There are a spread of As–S bond distances ranging from 2.15–2.45 Å. There are eight inequivalent S+0.25- sites. In the first S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second S+0.25- site, S+0.25- is bonded in a single-bond geometry to one S+0.25- and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 1.54 Å. In the third S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one Ba2+, one As5+, one S+0.25-, and one O2- atom. The S–O bond length is 3.22 Å. In the fifth S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the sixth S+0.25- site, S+0.25- is bonded in a 7-coordinate geometry to three Ba2+, one As5+, and three O2- atoms. There are a spread of S–O bond distances ranging from 2.72–3.26 Å. In the seventh S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The S–O bond length is 1.56 Å. In the eighth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one S+0.25-, and two O2- atoms. There is one shorter (1.36 Å) and one longer (1.39 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and two S+0.25- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one S+0.25- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one S+0.25-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one S+0.25-, and one O2- atom.},

  doi          = {10.17188/1715736},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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