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Title: Materials Data on LiAg2F6 by Materials Project

Abstract

LiAg2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Li–F bond lengths are 2.08 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. There are six inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6more » octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.38 Å. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-765566
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; LiAg2F6; Ag-F-Li
OSTI Identifier:
1296136
DOI:
10.17188/1296136

Citation Formats

The Materials Project. Materials Data on LiAg2F6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1296136.
The Materials Project. Materials Data on LiAg2F6 by Materials Project. United States. doi:10.17188/1296136.
The Materials Project. 2017. "Materials Data on LiAg2F6 by Materials Project". United States. doi:10.17188/1296136. https://www.osti.gov/servlets/purl/1296136. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1296136,
title = {Materials Data on LiAg2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAg2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Li–F bond lengths are 2.08 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. There are six inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.38 Å. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms.},
doi = {10.17188/1296136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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