Materials Data on BaCuS2 by Materials Project

doi:10.17188/1652248

Title: Materials Data on BaCuS2 by Materials Project

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Abstract

BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1096843

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; BaCuS2; Ba-Cu-S

OSTI Identifier:: 1652248

DOI:: https://doi.org/10.17188/1652248

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                    The Materials Project. Materials Data on BaCuS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652248.

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                    The Materials Project. Materials Data on BaCuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652248

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                    The Materials Project. 2020.  
"Materials Data on BaCuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652248.  https://www.osti.gov/servlets/purl/1652248. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1652248,

  title        = {Materials Data on BaCuS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},

  doi          = {10.17188/1652248},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652248

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