Materials Data on Cs3Ga2F9 by Materials Project

doi:10.17188/1269173

Title: Materials Data on Cs3Ga2F9 by Materials Project

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Abstract

Cs3Ga2F9 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.21–3.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.85 Å) and three longer (2.05 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-556103

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; Cs3Ga2F9; Cs-F-Ga

OSTI Identifier:: 1269173

DOI:: https://doi.org/10.17188/1269173

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                    The Materials Project. Materials Data on Cs3Ga2F9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269173.

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                    The Materials Project. Materials Data on Cs3Ga2F9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269173

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                    The Materials Project. 2020.  
"Materials Data on Cs3Ga2F9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269173.  https://www.osti.gov/servlets/purl/1269173. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269173,

  title        = {Materials Data on Cs3Ga2F9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Ga2F9 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.21–3.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.85 Å) and three longer (2.05 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in an L-shaped geometry to four Cs1+ and two Ga3+ atoms.},

  doi          = {10.17188/1269173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269173

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