Materials Data on Cu3B7IO13 by Materials Project

doi:10.17188/1281068

Title: Materials Data on Cu3B7IO13 by Materials Project

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Abstract

Cu3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.05 Å. Both Cu–I bond lengths are 3.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. I1- is bonded to six equivalent Cu2+ atoms to form corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-651682

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; Cu3B7IO13; B-Cu-I-O

OSTI Identifier:: 1281068

DOI:: https://doi.org/10.17188/1281068

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                    The Materials Project. Materials Data on Cu3B7IO13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281068.

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                    The Materials Project. Materials Data on Cu3B7IO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281068

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                    The Materials Project. 2020.  
"Materials Data on Cu3B7IO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281068.  https://www.osti.gov/servlets/purl/1281068. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281068,

  title        = {Materials Data on Cu3B7IO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.05 Å. Both Cu–I bond lengths are 3.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. I1- is bonded to six equivalent Cu2+ atoms to form corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1281068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1281068

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