Materials Data on NaPrF4 by Materials Project

doi:10.17188/1710601

Title: Materials Data on NaPrF4 by Materials Project

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Abstract

NaPrF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.43 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.66 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.44–2.47 Å. There are twelve inequivalent F1- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1220948

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; NaPrF4; F-Na-Pr

OSTI Identifier:: 1710601

DOI:: https://doi.org/10.17188/1710601

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                    The Materials Project. Materials Data on NaPrF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710601.

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                    The Materials Project. Materials Data on NaPrF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710601

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                    The Materials Project. 2020.  
"Materials Data on NaPrF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710601.  https://www.osti.gov/servlets/purl/1710601. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1710601,

  title        = {Materials Data on NaPrF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPrF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.43 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.44–2.66 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.44–2.47 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the fourth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form distorted FNaPr3 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the fifth F1- site, F1- is bonded to one Na1+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNaPr3 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the eighth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNa2Pr2 tetrahedra and edges with six FNaPr3 tetrahedra. In the tenth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form distorted FNa2Pr2 tetrahedra that share corners with seventeen FNaPr3 tetrahedra and edges with six FNa2Pr2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Pr2 tetrahedra.},

  doi          = {10.17188/1710601},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1710601

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