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Title: Materials Data on C3S2ClO2F3 by Materials Project

Abstract

C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms.more » The S–O bond length is 3.15 Å. There are one shorter (2.92 Å) and one longer (3.55 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ 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 C4+ and two equivalent S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-555503
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; C3S2ClO2F3; C-Cl-F-O-S
OSTI Identifier:
1268840
DOI:
10.17188/1268840

Citation Formats

The Materials Project. Materials Data on C3S2ClO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268840.
The Materials Project. Materials Data on C3S2ClO2F3 by Materials Project. United States. doi:10.17188/1268840.
The Materials Project. 2020. "Materials Data on C3S2ClO2F3 by Materials Project". United States. doi:10.17188/1268840. https://www.osti.gov/servlets/purl/1268840. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268840,
title = {Materials Data on C3S2ClO2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms. The S–O bond length is 3.15 Å. There are one shorter (2.92 Å) and one longer (3.55 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ 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 C4+ and two equivalent S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1268840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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