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Title: Materials Data on RbC2S2N(OF)4 by Materials Project

Abstract

Rb2CN2S4(O4F)2(CF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve difluoromethane molecules and one Rb2CN2S4(O4F)2 framework. In the Rb2CN2S4(O4F)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. There are one shorter (3.09 Å) and one longer (3.45 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two N1- and six O2- atoms. Both Rb–N bond lengths are 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.19 Å. C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.36 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. Both N–S bond lengths are 1.60 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. There is one shorter (1.60 Å) and one longer (1.61more » Å) N–S bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559029
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; RbC2S2N(OF)4; C-F-N-O-Rb-S
OSTI Identifier:
1270612
DOI:
10.17188/1270612

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbC2S2N(OF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270612.
Persson, Kristin, & Project, Materials. Materials Data on RbC2S2N(OF)4 by Materials Project. United States. doi:10.17188/1270612.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbC2S2N(OF)4 by Materials Project". United States. doi:10.17188/1270612. https://www.osti.gov/servlets/purl/1270612. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270612,
title = {Materials Data on RbC2S2N(OF)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2CN2S4(O4F)2(CF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve difluoromethane molecules and one Rb2CN2S4(O4F)2 framework. In the Rb2CN2S4(O4F)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. There are one shorter (3.09 Å) and one longer (3.45 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two N1- and six O2- atoms. Both Rb–N bond lengths are 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.19 Å. C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.36 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. Both N–S bond lengths are 1.60 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.},
doi = {10.17188/1270612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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