Materials Data on BaSe(SO2)4 by Materials Project

doi:10.17188/1709457

Title: Materials Data on BaSe(SO2)4 by Materials Project

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Abstract

BaS2O8Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202467

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; BaSe(SO2)4; Ba-O-S-Se

OSTI Identifier:: 1709457

DOI:: https://doi.org/10.17188/1709457

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                    The Materials Project. Materials Data on BaSe(SO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709457.

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                    The Materials Project. Materials Data on BaSe(SO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709457

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                    The Materials Project. 2020.  
"Materials Data on BaSe(SO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709457.  https://www.osti.gov/servlets/purl/1709457. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1709457,

  title        = {Materials Data on BaSe(SO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaS2O8Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.},

  doi          = {10.17188/1709457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1709457

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