Materials Data on Hf(Te4Cl3)2 by Materials Project

doi:10.17188/1204181

Title: Materials Data on Hf(Te4Cl3)2 by Materials Project

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Abstract

Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three 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+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-29708

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(Te4Cl3)2; Cl-Hf-Te

OSTI Identifier:: 1204181

DOI:: https://doi.org/10.17188/1204181

Citation Formats


                    The Materials Project. Materials Data on Hf(Te4Cl3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204181.

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                    The Materials Project. Materials Data on Hf(Te4Cl3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204181

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                    The Materials Project. 2020.  
"Materials Data on Hf(Te4Cl3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204181.  https://www.osti.gov/servlets/purl/1204181. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204181,

  title        = {Materials Data on Hf(Te4Cl3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three 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+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. There are three 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 distorted single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.},

  doi          = {10.17188/1204181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204181

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