Materials Data on Zr(TeCl6)2 by Materials Project

doi:10.17188/1275211

Title: Materials Data on Zr(TeCl6)2 by Materials Project

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Abstract

Zr(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Zr(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Zr–Cl bond lengths. In the second Zr4+ site, Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Zr–Cl bond lengths are 2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–Cl bond distances ranging from 2.35–2.99 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 09 00:00:00 EDT 2014

Other Number(s):: mp-569684

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; Zr(TeCl6)2; Cl-Te-Zr

OSTI Identifier:: 1275211

DOI:: https://doi.org/10.17188/1275211

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                    The Materials Project. Materials Data on Zr(TeCl6)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1275211.

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                    The Materials Project. Materials Data on Zr(TeCl6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275211

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                    The Materials Project. 2014.  
"Materials Data on Zr(TeCl6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275211.  https://www.osti.gov/servlets/purl/1275211. Pub date:Fri May 09 00:00:00 EDT 2014

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@article{osti_1275211,

  title        = {Materials Data on Zr(TeCl6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Zr(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Zr–Cl bond lengths. In the second Zr4+ site, Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Zr–Cl bond lengths are 2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–Cl bond distances ranging from 2.35–2.99 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te4+ atom.},

  doi          = {10.17188/1275211},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 09 00:00:00 EDT 2014},

  month        = {Fri May 09 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1275211

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