Materials Data on BaCoS2 by Materials Project

doi:10.17188/1195026

Title: Materials Data on BaCoS2 by Materials Project

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Abstract

BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19832

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; BaCoS2; Ba-Co-S

OSTI Identifier:: 1195026

DOI:: https://doi.org/10.17188/1195026

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                    The Materials Project. Materials Data on BaCoS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195026.

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                    The Materials Project. Materials Data on BaCoS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195026

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                    The Materials Project. 2020.  
"Materials Data on BaCoS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195026.  https://www.osti.gov/servlets/purl/1195026. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1195026,

  title        = {Materials Data on BaCoS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ atoms.},

  doi          = {10.17188/1195026},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195026

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