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Title: Materials Data on H10C5S2N2(O2F3)2 by Materials Project

Abstract

C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.

Publication Date:
Other Number(s):
mp-708184
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; H10C5S2N2(O2F3)2; C-F-H-N-O-S
OSTI Identifier:
1286546
DOI:
https://doi.org/10.17188/1286546

Citation Formats

The Materials Project. Materials Data on H10C5S2N2(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286546.
The Materials Project. Materials Data on H10C5S2N2(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286546
The Materials Project. 2020. "Materials Data on H10C5S2N2(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286546. https://www.osti.gov/servlets/purl/1286546. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1286546,
title = {Materials Data on H10C5S2N2(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.},
doi = {10.17188/1286546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}