Materials Data on CsGeBr3 by Materials Project

doi:10.17188/1280157

Title: Materials Data on CsGeBr3 by Materials Project

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Abstract

CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-642739

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; CsGeBr3; Br-Cs-Ge

OSTI Identifier:: 1280157

DOI:: https://doi.org/10.17188/1280157

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                    The Materials Project. Materials Data on CsGeBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280157.

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                    The Materials Project. Materials Data on CsGeBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280157

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                    The Materials Project. 2020.  
"Materials Data on CsGeBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280157.  https://www.osti.gov/servlets/purl/1280157. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1280157,

  title        = {Materials Data on CsGeBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.},

  doi          = {10.17188/1280157},

  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/10.17188/1280157

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