Materials Data on Na5Ga3F14 by Materials Project

doi:10.17188/1270556

Title: Materials Data on Na5Ga3F14 by Materials Project

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Abstract

Na5Ga3F14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.81 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.50–2.88 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ga–F bond distances ranging from 1.88–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-558924

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; Na5Ga3F14; F-Ga-Na

OSTI Identifier:: 1270556

DOI:: https://doi.org/10.17188/1270556

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                    The Materials Project. Materials Data on Na5Ga3F14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270556.

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                    The Materials Project. Materials Data on Na5Ga3F14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270556

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                    The Materials Project. 2020.  
"Materials Data on Na5Ga3F14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270556.  https://www.osti.gov/servlets/purl/1270556. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1270556,

  title        = {Materials Data on Na5Ga3F14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Ga3F14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.81 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.50–2.88 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ga–F bond distances ranging from 1.88–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–F bond distances ranging from 1.90–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Ga3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Ga3+ atom to form distorted corner-sharing FNa3Ga tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one Ga3+ atom.},

  doi          = {10.17188/1270556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270556

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