Materials Data on CsAlAgF6 by Materials Project

doi:10.17188/1272288

Title: Materials Data on CsAlAgF6 by Materials Project

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Abstract

CsAgAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.22 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-561999

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; CsAlAgF6; Ag-Al-Cs-F

OSTI Identifier:: 1272288

DOI:: https://doi.org/10.17188/1272288

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                    The Materials Project. Materials Data on CsAlAgF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272288.

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                    The Materials Project. Materials Data on CsAlAgF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272288

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                    The Materials Project. 2020.  
"Materials Data on CsAlAgF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272288.  https://www.osti.gov/servlets/purl/1272288. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272288,

  title        = {Materials Data on CsAlAgF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAgAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.22 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Al3+ atom.},

  doi          = {10.17188/1272288},

  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/10.17188/1272288

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