Materials Data on Cs2Zr7CI18 by Materials Project

doi:10.17188/1276110

Title: Materials Data on Cs2Zr7CI18 by Materials Project

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Abstract

Cs2Zr7I18C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with three equivalent ZrI6 octahedra and edges with three equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cs–I bond distances ranging from 4.15–4.33 Å. There are two inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 1-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.29 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.47 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.90 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.86+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.86+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.86+ atoms. In the third I1- site, I1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-571150

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; Cs2Zr7CI18; C-Cs-I-Zr

OSTI Identifier:: 1276110

DOI:: https://doi.org/10.17188/1276110

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                    The Materials Project. Materials Data on Cs2Zr7CI18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276110.

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                    The Materials Project. Materials Data on Cs2Zr7CI18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276110

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                    The Materials Project. 2020.  
"Materials Data on Cs2Zr7CI18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276110.  https://www.osti.gov/servlets/purl/1276110. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276110,

  title        = {Materials Data on Cs2Zr7CI18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Zr7I18C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with three equivalent ZrI6 octahedra and edges with three equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cs–I bond distances ranging from 4.15–4.33 Å. There are two inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 1-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.29 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.47 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.90 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.86+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.86+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.86+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and two Zr+2.86+ atoms.},

  doi          = {10.17188/1276110},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276110

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