Materials Data on Cs3GeF7 by Materials Project

doi:10.17188/1192807

Title: Materials Data on Cs3GeF7 by Materials Project

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Abstract

Cs3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (3.17 Å) and four longer (3.26 Å) Cs–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ andmore » one Ge4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-17973

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; Cs3GeF7; Cs-F-Ge

OSTI Identifier:: 1192807

DOI:: https://doi.org/10.17188/1192807

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                    The Materials Project. Materials Data on Cs3GeF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192807.

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                    The Materials Project. Materials Data on Cs3GeF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192807

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                    The Materials Project. 2020.  
"Materials Data on Cs3GeF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192807.  https://www.osti.gov/servlets/purl/1192807. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192807,

  title        = {Materials Data on Cs3GeF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (3.17 Å) and four longer (3.26 Å) Cs–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ge4+ atom.},

  doi          = {10.17188/1192807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192807

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