Materials Data on NaYF4 by Materials Project

doi:10.17188/1207335

Title: Materials Data on NaYF4 by Materials Project

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Abstract

NaYF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.26 Å) and three longer (2.57 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and three longer (2.54 Å) Na–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.30–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.32 Å) and three longer (2.39 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Y3+ atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent FNa3Y2 square pyramids, corners with sixmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-37267

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; NaYF4; F-Na-Y

OSTI Identifier:: 1207335

DOI:: https://doi.org/10.17188/1207335

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                    The Materials Project. Materials Data on NaYF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207335.

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                    The Materials Project. Materials Data on NaYF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207335

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                    The Materials Project. 2020.  
"Materials Data on NaYF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207335.  https://www.osti.gov/servlets/purl/1207335. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207335,

  title        = {Materials Data on NaYF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaYF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.26 Å) and three longer (2.57 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and three longer (2.54 Å) Na–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.30–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.32 Å) and three longer (2.39 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Y3+ atoms to form distorted FNa3Y2 square pyramids that share corners with two equivalent FNa3Y2 square pyramids, corners with six equivalent FNa2Y2 tetrahedra, edges with four equivalent FNa3Y2 square pyramids, and edges with six equivalent FNa2Y2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Y3+ atoms to form distorted FNa2Y2 tetrahedra that share corners with three equivalent FNa3Y2 square pyramids, corners with ten equivalent FNa2Y2 tetrahedra, edges with three equivalent FNa3Y2 square pyramids, and edges with two equivalent FNa2Y2 tetrahedra.},

  doi          = {10.17188/1207335},

  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/10.17188/1207335

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Materials Data on NaYF4 by Materials Project

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NaYF4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.27 Å) and three longer (2.54 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are six shorter (2.47 Å) and threemore »« less
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Materials Data on NaYF4 by Materials Project

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NaYF4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.26–2.42 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 2.26–2.51 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 frommore »« less
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NaYF4 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 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.47 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 2.28–2.38 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 frommore »« less
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