Materials Data on TlCuCl3 by Materials Project

doi:10.17188/1722297

Title: Materials Data on TlCuCl3 by Materials Project

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Abstract

TlCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.27–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.10–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ and two equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1105457

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; TlCuCl3; Cl-Cu-Tl

OSTI Identifier:: 1722297

DOI:: https://doi.org/10.17188/1722297

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                    The Materials Project. Materials Data on TlCuCl3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1722297.

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                    The Materials Project. Materials Data on TlCuCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722297

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                    The Materials Project. 2018.  
"Materials Data on TlCuCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722297.  https://www.osti.gov/servlets/purl/1722297. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1722297,

  title        = {Materials Data on TlCuCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.27–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.10–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1722297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1722297

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