Materials Data on NaTh3F13 by Materials Project

doi:10.17188/1721960

Title: Materials Data on NaTh3F13 by Materials Project

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Abstract

NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+more » atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200327

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; NaTh3F13; F-Na-Th

OSTI Identifier:: 1721960

DOI:: https://doi.org/10.17188/1721960

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                    The Materials Project. Materials Data on NaTh3F13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721960.

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                    The Materials Project. Materials Data on NaTh3F13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721960

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                    The Materials Project. 2020.  
"Materials Data on NaTh3F13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721960.  https://www.osti.gov/servlets/purl/1721960. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1721960,

  title        = {Materials Data on NaTh3F13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms.},

  doi          = {10.17188/1721960},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1721960

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