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Title: Materials Data on LiAg2F5 by Materials Project

Abstract

LiAg2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.89 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are amore » spread of Li–F bond distances ranging from 1.91–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are sixteen inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.04 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.28 Å. In the third Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.73 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Ag–F bond lengths. In the fifth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.55 Å. In the sixth Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.58 Å. In the seventh Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.15 Å. In the eighth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the ninth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the tenth Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.01–2.17 Å. In the eleventh Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.59 Å. In the twelfth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.56 Å. In the thirteenth Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.20 Å) and two longer (2.31 Å) Ag–F bond lengths. In the fourteenth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.04–2.77 Å. In the fifteenth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.73 Å. In the sixteenth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.05 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the nineteenth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ag2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag2+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-760273
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; LiAg2F5; Ag-F-Li
OSTI Identifier:
1291601
DOI:
https://doi.org/10.17188/1291601

Citation Formats

The Materials Project. Materials Data on LiAg2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291601.
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The Materials Project. Materials Data on LiAg2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1291601
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The Materials Project. 2020. "Materials Data on LiAg2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1291601. https://www.osti.gov/servlets/purl/1291601. Pub date:Fri Jun 05 00:00:00 EDT 2020
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@article{osti_1291601,
title = {Materials Data on LiAg2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAg2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.89 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are sixteen inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.04 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.28 Å. In the third Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.73 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Ag–F bond lengths. In the fifth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.55 Å. In the sixth Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.58 Å. In the seventh Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.15 Å. In the eighth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the ninth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the tenth Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.01–2.17 Å. In the eleventh Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.59 Å. In the twelfth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.56 Å. In the thirteenth Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.20 Å) and two longer (2.31 Å) Ag–F bond lengths. In the fourteenth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.04–2.77 Å. In the fifteenth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.73 Å. In the sixteenth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.05 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the nineteenth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ag2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag2+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms.},
doi = {10.17188/1291601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1291601
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