Materials Data on Ba2Cu(SBr)2 by Materials Project

doi:10.17188/1729915

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

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Abstract

Ba2Cu(SBr)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 five equivalent S2- and four equivalent Br1- atoms. There are one shorter (2.99 Å) and four longer (3.59 Å) Ba–S bond lengths. All Ba–Br bond lengths are 3.43 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.40 Å. All Cu–Br bond lengths are 2.54 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom. Br1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2018-12-27

Other Number(s):: mp-1147540

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(SBr)2; Ba-Br-Cu-S

OSTI Identifier:: 1729915

DOI:: https://doi.org/10.17188/1729915

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                    The Materials Project. Materials Data on Ba2Cu(SBr)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1729915.

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                    The Materials Project. Materials Data on Ba2Cu(SBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729915

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                    The Materials Project. 2018.  
"Materials Data on Ba2Cu(SBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729915.  https://www.osti.gov/servlets/purl/1729915. Pub date:Thu Dec 27 00:00:00 EST 2018

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@article{osti_1729915,

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

  author       = {The Materials Project},

  abstractNote = {Ba2Cu(SBr)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 five equivalent S2- and four equivalent Br1- atoms. There are one shorter (2.99 Å) and four longer (3.59 Å) Ba–S bond lengths. All Ba–Br bond lengths are 3.43 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.40 Å. All Cu–Br bond lengths are 2.54 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom. Br1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1729915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {12}

}

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DOI: https://doi.org/10.17188/1729915

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