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Title: Materials Data on LiLa2S2O8F3 by Materials Project

Abstract

LiLa2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.54 Å) Li–O bond lengths. The Li–F bond length is 2.01 Å. La3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.56–2.76 Å. There are a spread of La–F bond distances ranging from 2.43–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4F trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the fourth O2-more » site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent La3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557969
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; LiLa2S2O8F3; F-La-Li-O-S
OSTI Identifier:
1270103
DOI:
10.17188/1270103

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiLa2S2O8F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270103.
Persson, Kristin, & Project, Materials. Materials Data on LiLa2S2O8F3 by Materials Project. United States. doi:10.17188/1270103.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiLa2S2O8F3 by Materials Project". United States. doi:10.17188/1270103. https://www.osti.gov/servlets/purl/1270103. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270103,
title = {Materials Data on LiLa2S2O8F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiLa2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.54 Å) Li–O bond lengths. The Li–F bond length is 2.01 Å. La3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.56–2.76 Å. There are a spread of La–F bond distances ranging from 2.43–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4F trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent La3+ atoms.},
doi = {10.17188/1270103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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