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Title: Materials Data on LiAg2F4 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-752734
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiAg2F4; Ag-F-Li
OSTI Identifier:
1288797
DOI:
https://doi.org/10.17188/1288797

Citation Formats

The Materials Project. Materials Data on LiAg2F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288797.
The Materials Project. Materials Data on LiAg2F4 by Materials Project. United States. doi:https://doi.org/10.17188/1288797
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
@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 = {2020},
month = {5}
}