Materials Data on TaTeCl9 by Materials Project

doi:10.17188/1281583

Title: Materials Data on TaTeCl9 by Materials Project

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Abstract

TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-669345

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; TaTeCl9; Cl-Ta-Te

OSTI Identifier:: 1281583

DOI:: https://doi.org/10.17188/1281583

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                    The Materials Project. Materials Data on TaTeCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281583.

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                    The Materials Project. Materials Data on TaTeCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281583

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                    The Materials Project. 2020.  
"Materials Data on TaTeCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281583.  https://www.osti.gov/servlets/purl/1281583. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1281583,

  title        = {Materials Data on TaTeCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ 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 distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},

  doi          = {10.17188/1281583},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1281583

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