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Title: Materials Data on RbC3S2(O2F3)2 by Materials Project

Abstract

RbCS2O4F3CCF3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules; eight methane molecules; and two RbCS2O4F3 sheets oriented in the (1, 0, 0) direction. In each RbCS2O4F3 sheet, Rb1+ is bonded in a 7-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. The Rb–F bond length is 3.38 Å. C+3.67+ 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 two inequivalent S1+ sites. In the first S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to twomore » equivalent Rb1+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C+3.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-1196669
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; RbC3S2(O2F3)2; C-F-O-Rb-S
OSTI Identifier:
1667276
DOI:
https://doi.org/10.17188/1667276

Citation Formats

The Materials Project. Materials Data on RbC3S2(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667276.
The Materials Project. Materials Data on RbC3S2(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667276
The Materials Project. 2020. "Materials Data on RbC3S2(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667276. https://www.osti.gov/servlets/purl/1667276. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1667276,
title = {Materials Data on RbC3S2(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCS2O4F3CCF3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules; eight methane molecules; and two RbCS2O4F3 sheets oriented in the (1, 0, 0) direction. In each RbCS2O4F3 sheet, Rb1+ is bonded in a 7-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. The Rb–F bond length is 3.38 Å. C+3.67+ 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 two inequivalent S1+ sites. In the first S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C+3.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom.},
doi = {10.17188/1667276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}