Materials Data on TePCl9 by Materials Project

doi:10.17188/1280480

Title: Materials Data on TePCl9 by Materials Project

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Abstract

PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight 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 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 single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-644827

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; TePCl9; Cl-P-Te

OSTI Identifier:: 1280480

DOI:: https://doi.org/10.17188/1280480

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                    The Materials Project. Materials Data on TePCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280480.

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                    The Materials Project. Materials Data on TePCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280480

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                    The Materials Project. 2020.  
"Materials Data on TePCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280480.  https://www.osti.gov/servlets/purl/1280480. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1280480,

  title        = {Materials Data on TePCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight 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 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 single-bond geometry to 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 bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1280480},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280480

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