Materials Data on PrF3 by Materials Project

doi:10.17188/1192765

Title: Materials Data on PrF3 by Materials Project

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Abstract

PrF3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one F1- atom. The F–F bond length is 2.53 Å. In the third F1- site, F1- is bonded to six equivalent Pr3+ and six equivalent F1- atoms to form face-sharing FPr6F6 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-17906

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; PrF3; F-Pr

OSTI Identifier:: 1192765

DOI:: https://doi.org/10.17188/1192765

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                    The Materials Project. Materials Data on PrF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192765.

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                    The Materials Project. Materials Data on PrF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192765

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                    The Materials Project. 2020.  
"Materials Data on PrF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192765.  https://www.osti.gov/servlets/purl/1192765. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192765,

  title        = {Materials Data on PrF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrF3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one F1- atom. The F–F bond length is 2.53 Å. In the third F1- site, F1- is bonded to six equivalent Pr3+ and six equivalent F1- atoms to form face-sharing FPr6F6 cuboctahedra.},

  doi          = {10.17188/1192765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192765

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