Materials Data on NaTi3F7 by Materials Project

doi:10.17188/1748628

Title: Materials Data on NaTi3F7 by Materials Project

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Abstract

NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1120764

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; NaTi3F7; F-Na-Ti

OSTI Identifier:: 1748628

DOI:: https://doi.org/10.17188/1748628

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                    The Materials Project. Materials Data on NaTi3F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748628.

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                    The Materials Project. Materials Data on NaTi3F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748628

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                    The Materials Project. 2020.  
"Materials Data on NaTi3F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748628.  https://www.osti.gov/servlets/purl/1748628. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748628,

  title        = {Materials Data on NaTi3F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Ti2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ti2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Ti2+ atoms.},

  doi          = {10.17188/1748628},

  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/10.17188/1748628

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