Materials Data on LiAg2F4 by Materials Project

doi:10.17188/1288696

Title: Materials Data on LiAg2F4 by Materials Project

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Abstract

LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one AgF5 trigonal bipyramid. There are a spread of Ag–F bond distances ranging from 2.18–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry tomore » one Li1+ and two Ag+1.50+ atoms.« less

Authors:: The Materials Project

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

Other Number(s):: mp-752565

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; LiAg2F4; Ag-F-Li

OSTI Identifier:: 1288696

DOI:: https://doi.org/10.17188/1288696

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                    The Materials Project. Materials Data on LiAg2F4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288696.

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                    The Materials Project. Materials Data on LiAg2F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288696

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                    The Materials Project. 2020.  
"Materials Data on LiAg2F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288696.  https://www.osti.gov/servlets/purl/1288696. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288696,

  title        = {Materials Data on LiAg2F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one AgF5 trigonal bipyramid. There are a spread of Ag–F bond distances ranging from 2.18–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms.},

  doi          = {10.17188/1288696},

  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/10.17188/1288696

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Materials Data on LiAg2F4 by Materials Project

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LiAg2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent AgF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent AgF4 tetrahedra, and edges with two equivalent AgF6more »« less
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LiAg2F4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with twelve equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 1.97 Å. Ag+1.50+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent AgF6 octahedra. All Ag–F bond lengths are 2.37 Å. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ag+1.50+ atoms.
Materials Data on LiAg2F4 by Materials Project

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LiAg2F4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra and edges with eight equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–F bond distances ranging from 1.89–2.67 Å. Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There aremore »« less
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LiAg2F4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AgF4 trigonal pyramids. All Li–F bond lengths are 1.90 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Ag–F bond lengths are 2.26 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four equivalent F1- atoms to form distorted AgF4 trigonal pyramids that share corners with four equivalent LiF4 tetrahedra. All Ag–Fmore »« less

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