Materials Data on Re(TeCl6)2 by Materials Project

doi:10.17188/1276847

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

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Abstract

Re(TeCl6)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form ReCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Re–Cl bond lengths. In the second Re4+ site, Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Re–Cl bond lengths are 2.38 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ReCl6 octahedra and an edgeedge with one ReCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Re4+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-581449

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

OSTI Identifier:: 1276847

DOI:: https://doi.org/10.17188/1276847

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                    The Materials Project. Materials Data on Re(TeCl6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276847.

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                    The Materials Project. Materials Data on Re(TeCl6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276847

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                    The Materials Project. 2020.  
"Materials Data on Re(TeCl6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276847.  https://www.osti.gov/servlets/purl/1276847. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276847,

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

  author       = {The Materials Project},

  abstractNote = {Re(TeCl6)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form ReCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Re–Cl bond lengths. In the second Re4+ site, Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Re–Cl bond lengths are 2.38 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ReCl6 octahedra and an edgeedge with one ReCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Re4+ and 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 single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom.},

  doi          = {10.17188/1276847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276847

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