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Title: Materials Data on Li3Ag2F5 by Materials Project

Abstract

Li3Ag2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bondmore » distances ranging from 1.83–1.94 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Ag1+ and five F1- atoms. The Li–Ag bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.85–2.53 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–2.95 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one Li1+ and seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–3.10 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.43–2.87 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.35–3.03 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.27–2.80 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.50 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and three Ag1+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and three Ag1+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1291427
Report Number(s):
mp-759449
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li3Ag2F5; Ag-F-Li

Citation Formats

The Materials Project. Materials Data on Li3Ag2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291427.
The Materials Project. Materials Data on Li3Ag2F5 by Materials Project. United States. https://doi.org/10.17188/1291427
The Materials Project. 2020. "Materials Data on Li3Ag2F5 by Materials Project". United States. https://doi.org/10.17188/1291427. https://www.osti.gov/servlets/purl/1291427.
@article{osti_1291427,
title = {Materials Data on Li3Ag2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ag2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Ag1+ and five F1- atoms. The Li–Ag bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.85–2.53 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–2.95 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one Li1+ and seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–3.10 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.43–2.87 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.35–3.03 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.27–2.80 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.50 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and three Ag1+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and three Ag1+ atoms.},
doi = {10.17188/1291427},
url = {https://www.osti.gov/biblio/1291427}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}