Materials Data on Ca3SiBr2 by Materials Project

doi:10.17188/1275432

Title: Materials Data on Ca3SiBr2 by Materials Project

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Abstract

Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-570032

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; Ca3SiBr2; Br-Ca-Si

OSTI Identifier:: 1275432

DOI:: https://doi.org/10.17188/1275432

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                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275432.

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                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275432

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                    The Materials Project. 2020.  
"Materials Data on Ca3SiBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275432.  https://www.osti.gov/servlets/purl/1275432. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1275432,

  title        = {Materials Data on Ca3SiBr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1275432},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275432

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