Materials Data on Cu3Te2(BrO3)2 by Materials Project

doi:10.17188/1276396

Title: Materials Data on Cu3Te2(BrO3)2 by Materials Project

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Abstract

Cu3(TeO3)2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(TeO3)2Br2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing CuBrO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. The Cu–Br bond length is 2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-572313

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; Cu3Te2(BrO3)2; Br-Cu-O-Te

OSTI Identifier:: 1276396

DOI:: https://doi.org/10.17188/1276396

Citation Formats


                    The Materials Project. Materials Data on Cu3Te2(BrO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276396.

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                    The Materials Project. Materials Data on Cu3Te2(BrO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276396

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                    The Materials Project. 2020.  
"Materials Data on Cu3Te2(BrO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276396.  https://www.osti.gov/servlets/purl/1276396. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1276396,

  title        = {Materials Data on Cu3Te2(BrO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3(TeO3)2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(TeO3)2Br2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing CuBrO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. The Cu–Br bond length is 2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.},

  doi          = {10.17188/1276396},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276396

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