Materials Data on Tl2CoF4 by Materials Project

doi:10.17188/1705296

Title: Materials Data on Tl2CoF4 by Materials Project

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Abstract

Tl2CoF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are five shorter (2.94 Å) and four longer (2.96 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Co2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1206757

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; Tl2CoF4; Co-F-Tl

OSTI Identifier:: 1705296

DOI:: https://doi.org/10.17188/1705296

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                    The Materials Project. Materials Data on Tl2CoF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705296.

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                    The Materials Project. Materials Data on Tl2CoF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705296

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                    The Materials Project. 2020.  
"Materials Data on Tl2CoF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705296.  https://www.osti.gov/servlets/purl/1705296. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705296,

  title        = {Materials Data on Tl2CoF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl2CoF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are five shorter (2.94 Å) and four longer (2.96 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Co2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},

  doi          = {10.17188/1705296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705296

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