Materials Data on NaLiTm2F8 by Materials Project

doi:10.17188/1676938

Title: Materials Data on NaLiTm2F8 by Materials Project

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Abstract

NaLiTm2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.54 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded to onemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1210006

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; NaLiTm2F8; F-Li-Na-Tm

OSTI Identifier:: 1676938

DOI:: https://doi.org/10.17188/1676938

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                    The Materials Project. Materials Data on NaLiTm2F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676938.

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                    The Materials Project. Materials Data on NaLiTm2F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676938

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                    The Materials Project. 2020.  
"Materials Data on NaLiTm2F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676938.  https://www.osti.gov/servlets/purl/1676938. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676938,

  title        = {Materials Data on NaLiTm2F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLiTm2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.54 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids.},

  doi          = {10.17188/1676938},

  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/10.17188/1676938

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