Materials Data on TlCoCl3 by Materials Project

doi:10.17188/1273961

Title: Materials Data on TlCoCl3 by Materials Project

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Abstract

TlCoCl3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.44 Å. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Tl–Cl bond distances ranging from 3.41–3.87 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-567620

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; TlCoCl3; Cl-Co-Tl

OSTI Identifier:: 1273961

DOI:: https://doi.org/10.17188/1273961

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                    The Materials Project. Materials Data on TlCoCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273961.

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                    The Materials Project. Materials Data on TlCoCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273961

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                    The Materials Project. 2020.  
"Materials Data on TlCoCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273961.  https://www.osti.gov/servlets/purl/1273961. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1273961,

  title        = {Materials Data on TlCoCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlCoCl3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.44 Å. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Tl–Cl bond distances ranging from 3.41–3.87 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1273961},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273961

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