Materials Data on BaTaF7 by Materials Project

doi:10.17188/1271092

Title: Materials Data on BaTaF7 by Materials Project

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Abstract

BaTaF7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.78 Å) and two longer (2.88 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.83 Å) and six longer (2.92 Å) Ba–F bond lengths. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There is four shorter (1.95 Å) and three longer (2.03 Å) Ta–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-559835

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; BaTaF7; Ba-F-Ta

OSTI Identifier:: 1271092

DOI:: https://doi.org/10.17188/1271092

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                    The Materials Project. Materials Data on BaTaF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271092.

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                    The Materials Project. Materials Data on BaTaF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271092

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                    The Materials Project. 2020.  
"Materials Data on BaTaF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271092.  https://www.osti.gov/servlets/purl/1271092. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1271092,

  title        = {Materials Data on BaTaF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTaF7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.78 Å) and two longer (2.88 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.83 Å) and six longer (2.92 Å) Ba–F bond lengths. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There is four shorter (1.95 Å) and three longer (2.03 Å) Ta–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom.},

  doi          = {10.17188/1271092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271092

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