Materials Data on Hf(TeCl6)2 by Materials Project

doi:10.17188/1281063

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

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Abstract

Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degreesmore »« less

Authors:: The Materials Project

Publication Date:: Sun Feb 23 00:00:00 EST 2014

Other Number(s):: mp-651409

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(TeCl6)2; Cl-Hf-Te

OSTI Identifier:: 1281063

DOI:: https://doi.org/10.17188/1281063

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                    The Materials Project. Materials Data on Hf(TeCl6)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281063.

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                    The Materials Project. Materials Data on Hf(TeCl6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281063

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                    The Materials Project. 2014.  
"Materials Data on Hf(TeCl6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281063.  https://www.osti.gov/servlets/purl/1281063. Pub date:Sun Feb 23 00:00:00 EST 2014

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@article{osti_1281063,

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

  author       = {The Materials Project},

  abstractNote = {Hf(TeCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hf(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share corners with six equivalent TeCl5 trigonal bipyramids. All Hf–Cl bond lengths are 2.46 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.30 Å) and three longer (2.82 Å) Hf–Cl bond lengths. Te4+ is bonded to five Cl1- atoms to form TeCl5 trigonal bipyramids that share a cornercorner with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.33–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hf4+ 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 bent 120 degrees geometry to one Hf4+ and one Te4+ atom.},

  doi          = {10.17188/1281063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Feb 23 00:00:00 EST 2014},

  month        = {Sun Feb 23 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1281063

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