Materials Data on CsInAgF6 by Materials Project

doi:10.17188/1651807

Title: Materials Data on CsInAgF6 by Materials Project

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Abstract

CsAgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent AgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.32–3.66 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (2.07 Å) and four longer (2.33 Å) Ag–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are four shorter (2.10 Å) and two longer (2.14 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1225942

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; CsInAgF6; Ag-Cs-F-In

OSTI Identifier:: 1651807

DOI:: https://doi.org/10.17188/1651807

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                    The Materials Project. Materials Data on CsInAgF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651807.

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                    The Materials Project. Materials Data on CsInAgF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651807

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                    The Materials Project. 2020.  
"Materials Data on CsInAgF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651807.  https://www.osti.gov/servlets/purl/1651807. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1651807,

  title        = {Materials Data on CsInAgF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent AgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.32–3.66 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (2.07 Å) and four longer (2.33 Å) Ag–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are four shorter (2.10 Å) and two longer (2.14 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one In3+ atom.},

  doi          = {10.17188/1651807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651807

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