Materials Data on CsZr6CI14 by Materials Project

doi:10.17188/1276955

Title: Materials Data on CsZr6CI14 by Materials Project

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Abstract

CsZr6I14C crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share edges with four equivalent ZrCI4 square pyramids. There are a spread of Cs–I bond distances ranging from 3.95–4.50 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.29 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with two equivalent CsI12 cuboctahedra. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the third I1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-582176

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; CsZr6CI14; C-Cs-I-Zr

OSTI Identifier:: 1276955

DOI:: https://doi.org/10.17188/1276955

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                    The Materials Project. Materials Data on CsZr6CI14 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1276955.

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                    The Materials Project. Materials Data on CsZr6CI14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276955

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                    The Materials Project. 2017.  
"Materials Data on CsZr6CI14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276955.  https://www.osti.gov/servlets/purl/1276955. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1276955,

  title        = {Materials Data on CsZr6CI14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsZr6I14C crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share edges with four equivalent ZrCI4 square pyramids. There are a spread of Cs–I bond distances ranging from 3.95–4.50 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.29 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with two equivalent CsI12 cuboctahedra. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.83+ atoms.},

  doi          = {10.17188/1276955},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1276955

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