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Title: Materials Data on LiAgF3 by Materials Project

Abstract

LiAgF3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 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, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ ismore » bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the third Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two 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 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.« less

Publication Date:
Other Number(s):
mp-760151
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; LiAgF3; Ag-F-Li
OSTI Identifier:
1291584
DOI:
10.17188/1291584

Citation Formats

The Materials Project. Materials Data on LiAgF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291584.
The Materials Project. Materials Data on LiAgF3 by Materials Project. United States. doi:10.17188/1291584.
The Materials Project. 2020. "Materials Data on LiAgF3 by Materials Project". United States. doi:10.17188/1291584. https://www.osti.gov/servlets/purl/1291584. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291584,
title = {Materials Data on LiAgF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAgF3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 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, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the third Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two 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 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.},
doi = {10.17188/1291584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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