Materials Data on LiAg2F4 by Materials Project

doi:10.17188/1288797

Title: Materials Data on LiAg2F4 by Materials Project

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Abstract

LiAg2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–F bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.66 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners withmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-752734

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:: 1288797

DOI:: https://doi.org/10.17188/1288797

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                    The Materials Project. Materials Data on LiAg2F4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288797.

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                    The Materials Project. Materials Data on LiAg2F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288797

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                    The Materials Project. 2020.  
"Materials Data on LiAg2F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288797.  https://www.osti.gov/servlets/purl/1288797. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288797,

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

  author       = {The Materials Project},

  abstractNote = {LiAg2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–F bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.66 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.16–2.67 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms.},

  doi          = {10.17188/1288797},

  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/10.17188/1288797

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Materials Data on LiAg2F4 by Materials Project

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