Materials Data on Zr6CI14 by Materials Project

doi:10.17188/1202463

Title: Materials Data on Zr6CI14 by Materials Project

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Abstract

Zr6I14C crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14C sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ 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 four equivalent ZrCI5 octahedra. The Zr–C bond length is 2.27 Å. All Zr–I bond lengths are 2.87 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five I1- atoms to form distorted ZrCI5 octahedra that share corners with two equivalent ZrCI5 octahedra, edges with two equivalent ZrCI5 octahedra, and edges with two equivalent ZrCI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.39 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.22 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalentmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-28344

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; Zr6CI14; C-I-Zr

OSTI Identifier:: 1202463

DOI:: https://doi.org/10.17188/1202463

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                    The Materials Project. Materials Data on Zr6CI14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202463.

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                    The Materials Project. Materials Data on Zr6CI14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202463

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                    The Materials Project. 2020.  
"Materials Data on Zr6CI14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202463.  https://www.osti.gov/servlets/purl/1202463. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202463,

  title        = {Materials Data on Zr6CI14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6I14C crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14C sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ 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 four equivalent ZrCI5 octahedra. The Zr–C bond length is 2.27 Å. All Zr–I bond lengths are 2.87 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five I1- atoms to form distorted ZrCI5 octahedra that share corners with two equivalent ZrCI5 octahedra, edges with two equivalent ZrCI5 octahedra, and edges with two equivalent ZrCI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.39 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.22 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms.},

  doi          = {10.17188/1202463},

  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/10.17188/1202463

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