Materials Data on BaTe2F10 by Materials Project

doi:10.17188/1203466

Title: Materials Data on BaTe2F10 by Materials Project

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Abstract

BaTe2F10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaTe2F10 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded to twelve F1- atoms to form distorted edge-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.74–3.09 Å. Te4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.94–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-29177

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; BaTe2F10; Ba-F-Te

OSTI Identifier:: 1203466

DOI:: https://doi.org/10.17188/1203466

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                    The Materials Project. Materials Data on BaTe2F10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203466.

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                    The Materials Project. Materials Data on BaTe2F10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203466

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                    The Materials Project. 2020.  
"Materials Data on BaTe2F10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203466.  https://www.osti.gov/servlets/purl/1203466. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1203466,

  title        = {Materials Data on BaTe2F10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTe2F10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaTe2F10 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded to twelve F1- atoms to form distorted edge-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.74–3.09 Å. Te4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.94–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom.},

  doi          = {10.17188/1203466},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203466

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