Materials Data on Ba2Cu(SCl)2 by Materials Project

doi:10.17188/1663490

Title: Materials Data on Ba2Cu(SCl)2 by Materials Project

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Abstract

Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Ba–S bond lengths are 3.19 Å. There are one shorter (3.23 Å) and four longer (3.45 Å) Ba–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 3.18 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1147581

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; Ba2Cu(SCl)2; Ba-Cl-Cu-S

OSTI Identifier:: 1663490

DOI:: https://doi.org/10.17188/1663490

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                    The Materials Project. Materials Data on Ba2Cu(SCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663490.

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                    The Materials Project. Materials Data on Ba2Cu(SCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663490

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                    The Materials Project. 2020.  
"Materials Data on Ba2Cu(SCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663490.  https://www.osti.gov/servlets/purl/1663490. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1663490,

  title        = {Materials Data on Ba2Cu(SCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Ba–S bond lengths are 3.19 Å. There are one shorter (3.23 Å) and four longer (3.45 Å) Ba–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 3.18 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.},

  doi          = {10.17188/1663490},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663490

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