Materials Data on BaPbF6 by Materials Project

doi:10.17188/1194997

Title: Materials Data on BaPbF6 by Materials Project

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Abstract

BaPbF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent PbF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (3.00 Å) Ba–F bond lengths. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Pb4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-19799

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; BaPbF6; Ba-F-Pb

OSTI Identifier:: 1194997

DOI:: https://doi.org/10.17188/1194997

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                    The Materials Project. Materials Data on BaPbF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194997.

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                    The Materials Project. Materials Data on BaPbF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194997

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                    The Materials Project. 2020.  
"Materials Data on BaPbF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194997.  https://www.osti.gov/servlets/purl/1194997. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1194997,

  title        = {Materials Data on BaPbF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPbF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent PbF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (3.00 Å) Ba–F bond lengths. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Pb4+ atom.},

  doi          = {10.17188/1194997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1194997

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