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Title: Materials Data on LiAg5F12 by Materials Project

Abstract

LiAg5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent AgF6 octahedra and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.04 Å) and four longer (2.27 Å) Li–F bond lengths. There are three inequivalent Ag+2.20+ sites. In the first Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.14–2.30 Å. In the second Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.07–2.32 Å. In the third Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form a mixture of cornermore » and edge-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.14 Å) and four longer (2.25 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ag+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753279
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; LiAg5F12; Ag-F-Li
OSTI Identifier:
1288964
DOI:
https://doi.org/10.17188/1288964

Citation Formats

The Materials Project. Materials Data on LiAg5F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288964.
The Materials Project. Materials Data on LiAg5F12 by Materials Project. United States. doi:https://doi.org/10.17188/1288964
The Materials Project. 2020. "Materials Data on LiAg5F12 by Materials Project". United States. doi:https://doi.org/10.17188/1288964. https://www.osti.gov/servlets/purl/1288964. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1288964,
title = {Materials Data on LiAg5F12 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAg5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent AgF6 octahedra and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.04 Å) and four longer (2.27 Å) Li–F bond lengths. There are three inequivalent Ag+2.20+ sites. In the first Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.14–2.30 Å. In the second Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.07–2.32 Å. In the third Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.14 Å) and four longer (2.25 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ag+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.20+ atoms.},
doi = {10.17188/1288964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}