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Title: Materials Data on Rb2LiC3S3(OF)9 by Materials Project

Abstract

Rb2LiCS3(O3F)3(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one Rb2LiCS3(O3F)3 framework. In the Rb2LiCS3(O3F)3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.27 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2-more » atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555189
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; Rb2LiC3S3(OF)9; C-F-Li-O-Rb-S
OSTI Identifier:
1268679
DOI:
10.17188/1268679

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2LiC3S3(OF)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268679.
Persson, Kristin, & Project, Materials. Materials Data on Rb2LiC3S3(OF)9 by Materials Project. United States. doi:10.17188/1268679.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2LiC3S3(OF)9 by Materials Project". United States. doi:10.17188/1268679. https://www.osti.gov/servlets/purl/1268679. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268679,
title = {Materials Data on Rb2LiC3S3(OF)9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2LiCS3(O3F)3(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one Rb2LiCS3(O3F)3 framework. In the Rb2LiCS3(O3F)3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.27 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1268679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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