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Title: Materials Data on LiEr2S2O8F3 by Materials Project

Abstract

LiEr2S2O8F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) Li–O bond lengths. There are one shorter (1.97 Å) and two longer (2.48 Å) Li–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.36 Å. There are a spread of Er–F bond distances ranging from 2.25–2.44 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+more » and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Er3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555002
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; LiEr2S2O8F3; Er-F-Li-O-S
OSTI Identifier:
1268573
DOI:
10.17188/1268573

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiEr2S2O8F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268573.
Persson, Kristin, & Project, Materials. Materials Data on LiEr2S2O8F3 by Materials Project. United States. doi:10.17188/1268573.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiEr2S2O8F3 by Materials Project". United States. doi:10.17188/1268573. https://www.osti.gov/servlets/purl/1268573. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268573,
title = {Materials Data on LiEr2S2O8F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiEr2S2O8F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) Li–O bond lengths. There are one shorter (1.97 Å) and two longer (2.48 Å) Li–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.36 Å. There are a spread of Er–F bond distances ranging from 2.25–2.44 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Er3+ atoms.},
doi = {10.17188/1268573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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