Materials Data on Hf(TeCl)6 by Materials Project

doi:10.17188/1205576

Title: Materials Data on Hf(TeCl)6 by Materials Project

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Abstract

Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.15 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-31305

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; Hf(TeCl)6; Cl-Hf-Te

OSTI Identifier:: 1205576

DOI:: https://doi.org/10.17188/1205576

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                    The Materials Project. Materials Data on Hf(TeCl)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205576.

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                    The Materials Project. Materials Data on Hf(TeCl)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205576

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                    The Materials Project. 2020.  
"Materials Data on Hf(TeCl)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205576.  https://www.osti.gov/servlets/purl/1205576. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1205576,

  title        = {Materials Data on Hf(TeCl)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.15 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.},

  doi          = {10.17188/1205576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205576

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