DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiAg2F4 by Materials Project

Abstract

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 AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.12–2.48 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of Ag–F bond distances ranging from 2.32–2.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded tomore » one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-752878
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:
1288834
DOI:
https://doi.org/10.17188/1288834

Citation Formats

The Materials Project. Materials Data on LiAg2F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288834.
The Materials Project. Materials Data on LiAg2F4 by Materials Project. United States. doi:https://doi.org/10.17188/1288834
The Materials Project. 2020. "Materials Data on LiAg2F4 by Materials Project". United States. doi:https://doi.org/10.17188/1288834. https://www.osti.gov/servlets/purl/1288834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288834,
title = {Materials Data on LiAg2F4 by Materials Project},
author = {The Materials Project},
abstractNote = {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 AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.12–2.48 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of Ag–F bond distances ranging from 2.32–2.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra.},
doi = {10.17188/1288834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}