Materials Data on CuSe3Br by Materials Project

doi:10.17188/1202804

Title: Materials Data on CuSe3Br by Materials Project

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Abstract

CuBrSe3 crystallizes in the orthorhombic Pmna space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuSe3 ribbons oriented in the (0, 0, 1) direction. In each CuSe3 ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Se2- atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28741

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; CuSe3Br; Br-Cu-Se

OSTI Identifier:: 1202804

DOI:: https://doi.org/10.17188/1202804

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                    The Materials Project. Materials Data on CuSe3Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202804.

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                    The Materials Project. Materials Data on CuSe3Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1202804

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                    The Materials Project. 2020.  
"Materials Data on CuSe3Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1202804.  https://www.osti.gov/servlets/purl/1202804. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202804,

  title        = {Materials Data on CuSe3Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuBrSe3 crystallizes in the orthorhombic Pmna space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuSe3 ribbons oriented in the (0, 0, 1) direction. In each CuSe3 ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Se2- atoms.},

  doi          = {10.17188/1202804},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202804

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