Materials Data on Cu3P4(SBr)3 by Materials Project

doi:10.17188/1742969

Title: Materials Data on Cu3P4(SBr)3 by Materials Project

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Abstract

(CuBr)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr sheets oriented in the (0, 0, 1) direction. In each CuBr sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.51 Å) Cu–Br bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.48–2.54 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1202203

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; Cu3P4(SBr)3; Br-Cu-P-S

OSTI Identifier:: 1742969

DOI:: https://doi.org/10.17188/1742969

Citation Formats


                    The Materials Project. Materials Data on Cu3P4(SBr)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742969.

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                    The Materials Project. Materials Data on Cu3P4(SBr)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742969

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                    The Materials Project. 2020.  
"Materials Data on Cu3P4(SBr)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742969.  https://www.osti.gov/servlets/purl/1742969. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1742969,

  title        = {Materials Data on Cu3P4(SBr)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CuBr)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr sheets oriented in the (0, 0, 1) direction. In each CuBr sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.51 Å) Cu–Br bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.48–2.54 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms.},

  doi          = {10.17188/1742969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1742969

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