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

Abstract

CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ 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 Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometrymore » to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-554592
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; CsCS(OF)3; C-Cs-F-O-S
OSTI Identifier:
1267969
DOI:
10.17188/1267969

Citation Formats

The Materials Project. Materials Data on CsCS(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267969.
The Materials Project. Materials Data on CsCS(OF)3 by Materials Project. United States. doi:10.17188/1267969.
The Materials Project. 2020. "Materials Data on CsCS(OF)3 by Materials Project". United States. doi:10.17188/1267969. https://www.osti.gov/servlets/purl/1267969. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267969,
title = {Materials Data on CsCS(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ 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 Cs1+ and 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 = {10.17188/1267969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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