Materials Data on Ca3Cu2(BrO2)2 by Materials Project

doi:10.17188/1267088

Title: Materials Data on Ca3Cu2(BrO2)2 by Materials Project

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Abstract

Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-545706

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; Ca3Cu2(BrO2)2; Br-Ca-Cu-O

OSTI Identifier:: 1267088

DOI:: https://doi.org/10.17188/1267088

Citation Formats


                    The Materials Project. Materials Data on Ca3Cu2(BrO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267088.

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                    The Materials Project. Materials Data on Ca3Cu2(BrO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267088

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                    The Materials Project. 2020.  
"Materials Data on Ca3Cu2(BrO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267088.  https://www.osti.gov/servlets/purl/1267088. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1267088,

  title        = {Materials Data on Ca3Cu2(BrO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.},

  doi          = {10.17188/1267088},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267088

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