Materials Data on TlGeCl3 by Materials Project

doi:10.17188/1317385

Title: Materials Data on TlGeCl3 by Materials Project

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Abstract

TlGeCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.59–3.90 Å. Ge2+ is bonded to six Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ge–Cl bond distances ranging from 2.45–2.88 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-998744

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; TlGeCl3; Cl-Ge-Tl

OSTI Identifier:: 1317385

DOI:: https://doi.org/10.17188/1317385

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                    The Materials Project. Materials Data on TlGeCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317385.

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                    The Materials Project. Materials Data on TlGeCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317385

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                    The Materials Project. 2020.  
"Materials Data on TlGeCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317385.  https://www.osti.gov/servlets/purl/1317385. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317385,

  title        = {Materials Data on TlGeCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlGeCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent GeCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.59–3.90 Å. Ge2+ is bonded to six Cl1- atoms to form GeCl6 octahedra that share corners with six equivalent GeCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ge–Cl bond distances ranging from 2.45–2.88 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.},

  doi          = {10.17188/1317385},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317385

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