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

Title: Materials Data on Li6Ag3F10 by Materials Project

Abstract

Li6Ag3F10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five LiF4 tetrahedra and corners with two equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra,more » corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.22–2.73 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.84 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.20–2.44 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two equivalent Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag+1.33+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Ag+1.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Ag+1.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag+1.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-760133
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; Li6Ag3F10; Ag-F-Li
OSTI Identifier:
1291581
DOI:
https://doi.org/10.17188/1291581

Citation Formats

The Materials Project. Materials Data on Li6Ag3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291581.
The Materials Project. Materials Data on Li6Ag3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1291581
The Materials Project. 2020. "Materials Data on Li6Ag3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1291581. https://www.osti.gov/servlets/purl/1291581. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291581,
title = {Materials Data on Li6Ag3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Ag3F10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five LiF4 tetrahedra and corners with two equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.22–2.73 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.84 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.20–2.44 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two equivalent Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag+1.33+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Ag+1.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Ag+1.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag+1.33+ atom.},
doi = {10.17188/1291581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}