Materials Data on Cs(Zr3I7)2 by Materials Project

doi:10.17188/1262065

Title: Materials Data on Cs(Zr3I7)2 by Materials Project

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Abstract

Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-504805

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; Cs(Zr3I7)2; Cs-I-Zr

OSTI Identifier:: 1262065

DOI:: https://doi.org/10.17188/1262065

Citation Formats


                    The Materials Project. Materials Data on Cs(Zr3I7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262065.

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                    The Materials Project. Materials Data on Cs(Zr3I7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262065

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                    The Materials Project. 2020.  
"Materials Data on Cs(Zr3I7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262065.  https://www.osti.gov/servlets/purl/1262065. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1262065,

  title        = {Materials Data on Cs(Zr3I7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.17+ atoms.},

  doi          = {10.17188/1262065},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262065

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