Materials Data on Na2YCuF6 by Materials Project

doi:10.17188/1696185

Title: Materials Data on Na2YCuF6 by Materials Project

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Abstract

Na2YCuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent CuF6 octahedra. All Na–F bond lengths are 3.09 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.17 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Y3+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1110996

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; Na2YCuF6; Cu-F-Na-Y

OSTI Identifier:: 1696185

DOI:: https://doi.org/10.17188/1696185

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                    The Materials Project. Materials Data on Na2YCuF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696185.

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                    The Materials Project. Materials Data on Na2YCuF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696185

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                    The Materials Project. 2020.  
"Materials Data on Na2YCuF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696185.  https://www.osti.gov/servlets/purl/1696185. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1696185,

  title        = {Materials Data on Na2YCuF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2YCuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent CuF6 octahedra. All Na–F bond lengths are 3.09 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.17 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Y3+, and one Cu1+ atom.},

  doi          = {10.17188/1696185},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1696185

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