Materials Data on HfTe7SeCl6 by Materials Project

doi:10.17188/1706914

Title: Materials Data on HfTe7SeCl6 by Materials Project

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Abstract

HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1212434

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; HfTe7SeCl6; Cl-Hf-Se-Te

OSTI Identifier:: 1706914

DOI:: https://doi.org/10.17188/1706914

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                    The Materials Project. Materials Data on HfTe7SeCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706914.

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                    The Materials Project. Materials Data on HfTe7SeCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706914

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                    The Materials Project. 2020.  
"Materials Data on HfTe7SeCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706914.  https://www.osti.gov/servlets/purl/1706914. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1706914,

  title        = {Materials Data on HfTe7SeCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfTe5SeCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four HfTe5SeCl6 clusters. In each HfTe5SeCl6 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.43–2.49 Å. There are five inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.35 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.34 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the fourth Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.26 Å. In the fifth Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six 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+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.57+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.57+ atom.},

  doi          = {10.17188/1706914},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1706914

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