Materials Data on Ca3SiBr2 by Materials Project

doi:10.17188/1275539

Title: Materials Data on Ca3SiBr2 by Materials Project

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Abstract

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6 octahedra, edges with six equivalent CaSi3Br3 octahedra, and faces with two CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.64 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with nine CaBr6 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.52 Å. Si4- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-570142

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:: 1275539

DOI:: https://doi.org/10.17188/1275539

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                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275539.

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                    The Materials Project. Materials Data on Ca3SiBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275539

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                    The Materials Project. 2020.  
"Materials Data on Ca3SiBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275539.  https://www.osti.gov/servlets/purl/1275539. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275539,

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

  author       = {The Materials Project},

  abstractNote = {Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6 octahedra, edges with six equivalent CaSi3Br3 octahedra, and faces with two CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.64 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with nine CaBr6 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.52 Å. Si4- is bonded in a 6-coordinate geometry to six Ca2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted edge-sharing BrCa6 octahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ca2+ atoms.},

  doi          = {10.17188/1275539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275539

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