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Title: Materials Data on LiAgF4 by Materials Project

Abstract

LiAgF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Li–F bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with four equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ag–F bond distances ranging from 1.94–2.24 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ag–F bond distances ranging from 2.00–2.30 Å. Theremore » are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Ag3+ atom.« less

Publication Date:
Other Number(s):
mp-765339
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; LiAgF4; Ag-F-Li
OSTI Identifier:
1295920
DOI:
10.17188/1295920

Citation Formats

The Materials Project. Materials Data on LiAgF4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1295920.
The Materials Project. Materials Data on LiAgF4 by Materials Project. United States. doi:10.17188/1295920.
The Materials Project. 2017. "Materials Data on LiAgF4 by Materials Project". United States. doi:10.17188/1295920. https://www.osti.gov/servlets/purl/1295920. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1295920,
title = {Materials Data on LiAgF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAgF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Li–F bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with four equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ag–F bond distances ranging from 1.94–2.24 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ag–F bond distances ranging from 2.00–2.30 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Ag3+ atom.},
doi = {10.17188/1295920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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