Materials Data on Li2AgF3 by Materials Project

doi:10.17188/1291669

Title: Materials Data on Li2AgF3 by Materials Project

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Abstract

Li2AgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with five equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.07–2.14 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with five equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ag–F bond distances ranging from 2.46–2.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two equivalent Ag1+ atoms to form distorted FLi3Ag2 square pyramids that sharemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-760580

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; Li2AgF3; Ag-F-Li

OSTI Identifier:: 1291669

DOI:: https://doi.org/10.17188/1291669

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                    The Materials Project. Materials Data on Li2AgF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291669.

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                    The Materials Project. Materials Data on Li2AgF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291669

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                    The Materials Project. 2020.  
"Materials Data on Li2AgF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291669.  https://www.osti.gov/servlets/purl/1291669. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1291669,

  title        = {Materials Data on Li2AgF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2AgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with five equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.07–2.14 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with five equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ag–F bond distances ranging from 2.46–2.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two equivalent Ag1+ atoms to form distorted FLi3Ag2 square pyramids that share corners with two equivalent FLi4Ag2 octahedra, corners with seven equivalent FLi3Ag2 square pyramids, edges with four equivalent FLi4Ag2 octahedra, and edges with three equivalent FLi3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 6–76°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form distorted FLi4Ag2 octahedra that share corners with two equivalent FLi4Ag2 octahedra, corners with four equivalent FLi3Ag2 square pyramids, edges with two equivalent FLi4Ag2 octahedra, and edges with eight equivalent FLi3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 4°.},

  doi          = {10.17188/1291669},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291669

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Materials Data on Li2AgF3 by Materials Project

Dataset The Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.63 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.92–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.55 Å.more »« less
Materials Data on Li2AgF3 by Materials Project

Dataset The Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of distorted edge, face, and corner-sharing LiF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 2.03–2.21 Å. Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.18–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Li1+ and one Ag1+ atom. In the second F1- site, F1- ismore »« less
Materials Data on Li2AgF3 by Materials Project

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Li2AgF3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.05 Å) and three longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.52 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixturemore »« less
Materials Data on Li2AgF3 by Materials Project

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Li2AgF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of distorted edge, face, and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Li–F bond distances ranging from 2.06–2.20 Å. Ag1+ is bonded in a trigonal planar geometry to three F1- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Li1+ andmore »« less
Materials Data on Li2AgF3 by Materials Project

Dataset The Materials Project

Li2AgF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six LiF6 octahedra, edges with six LiF6 octahedra, and edges with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are two shorter (2.00 Å) and four longer (2.31 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra,more »« less

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