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Title: Materials Data on CSCl(OF)3 by Materials Project

Abstract

CSCl(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CSCl(OF)3 clusters. C4+ is bonded to one O2- and three F1- atoms to form COF3 tetrahedra that share a cornercorner with one SClO3 tetrahedra. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one COF3 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. The S–Cl bond length is 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ 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,more » F1- is bonded in a single-bond geometry to 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-558648
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; CSCl(OF)3; C-Cl-F-O-S
OSTI Identifier:
1270437
DOI:
10.17188/1270437

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CSCl(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270437.
Persson, Kristin, & Project, Materials. Materials Data on CSCl(OF)3 by Materials Project. United States. doi:10.17188/1270437.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CSCl(OF)3 by Materials Project". United States. doi:10.17188/1270437. https://www.osti.gov/servlets/purl/1270437. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270437,
title = {Materials Data on CSCl(OF)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CSCl(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CSCl(OF)3 clusters. C4+ is bonded to one O2- and three F1- atoms to form COF3 tetrahedra that share a cornercorner with one SClO3 tetrahedra. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one COF3 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. The S–Cl bond length is 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ 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+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1270437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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