Materials Data on Na3LiTi2F12 by Materials Project

doi:10.17188/1743893

Title: Materials Data on Na3LiTi2F12 by Materials Project

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Abstract

Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Na–F bond distances ranging from 2.31–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.35 Å) and four longer (2.65 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–F bond lengths are 1.94 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.88 Å) and two longer (1.93 Å) Ti–F bond length. There are three inequivalent F1- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210400

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; Na3LiTi2F12; F-Li-Na-Ti

OSTI Identifier:: 1743893

DOI:: https://doi.org/10.17188/1743893

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                    The Materials Project. Materials Data on Na3LiTi2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743893.

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                    The Materials Project. Materials Data on Na3LiTi2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743893

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                    The Materials Project. 2020.  
"Materials Data on Na3LiTi2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743893.  https://www.osti.gov/servlets/purl/1743893. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743893,

  title        = {Materials Data on Na3LiTi2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Na–F bond distances ranging from 2.31–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.35 Å) and four longer (2.65 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–F bond lengths are 1.94 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.88 Å) and two longer (1.93 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Ti4+ atom.},

  doi          = {10.17188/1743893},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743893

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