Materials Data on BaTeS3O2 by Materials Project

doi:10.17188/1705529

Title: Materials Data on BaTeS3O2 by Materials Project

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Abstract

BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193611

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; BaTeS3O2; Ba-O-S-Te

OSTI Identifier:: 1705529

DOI:: https://doi.org/10.17188/1705529

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                    The Materials Project. Materials Data on BaTeS3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705529.

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                    The Materials Project. Materials Data on BaTeS3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705529

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                    The Materials Project. 2020.  
"Materials Data on BaTeS3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705529.  https://www.osti.gov/servlets/purl/1705529. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705529,

  title        = {Materials Data on BaTeS3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.},

  doi          = {10.17188/1705529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705529

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