Materials Data on Ta(ICl)2 by Materials Project

doi:10.17188/1202758

Title: Materials Data on Ta(ICl)2 by Materials Project

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Abstract

Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28683

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; Ta(ICl)2; Cl-I-Ta

OSTI Identifier:: 1202758

DOI:: https://doi.org/10.17188/1202758

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                    The Materials Project. Materials Data on Ta(ICl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202758.

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                    The Materials Project. Materials Data on Ta(ICl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202758

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                    The Materials Project. 2020.  
"Materials Data on Ta(ICl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202758.  https://www.osti.gov/servlets/purl/1202758. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202758,

  title        = {Materials Data on Ta(ICl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.},

  doi          = {10.17188/1202758},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202758

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