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Title: Materials Data on C2SeS2O7F6 by Materials Project

Abstract

(CF3)2SeS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and four SeS2O7 clusters. In each SeS2O7 cluster, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.60–1.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.57 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one S4+ atom. In themore » fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-557877
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; C2SeS2O7F6; C-F-O-S-Se
OSTI Identifier:
1270061
DOI:
10.17188/1270061

Citation Formats

The Materials Project. Materials Data on C2SeS2O7F6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1270061.
The Materials Project. Materials Data on C2SeS2O7F6 by Materials Project. United States. doi:10.17188/1270061.
The Materials Project. 2017. "Materials Data on C2SeS2O7F6 by Materials Project". United States. doi:10.17188/1270061. https://www.osti.gov/servlets/purl/1270061. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1270061,
title = {Materials Data on C2SeS2O7F6 by Materials Project},
author = {The Materials Project},
abstractNote = {(CF3)2SeS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and four SeS2O7 clusters. In each SeS2O7 cluster, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.60–1.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.57 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.},
doi = {10.17188/1270061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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