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Title: Materials Data on NaH3C4S4(OF)12 by Materials Project

Abstract

NaH3(SO3)4(CF3)4 crystallizes in the cubic I2_13 space group. The structure is three-dimensional and consists of thirty-two fluoroform molecules and one NaH3(SO3)4 framework. In the NaH3(SO3)4 framework, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.40 Å) Na–O bond lengths. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. 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 are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometrymore » to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-709432
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; NaH3C4S4(OF)12; C-F-H-Na-O-S
OSTI Identifier:
1286583
DOI:
10.17188/1286583

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH3C4S4(OF)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286583.
Persson, Kristin, & Project, Materials. Materials Data on NaH3C4S4(OF)12 by Materials Project. United States. doi:10.17188/1286583.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH3C4S4(OF)12 by Materials Project". United States. doi:10.17188/1286583. https://www.osti.gov/servlets/purl/1286583. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286583,
title = {Materials Data on NaH3C4S4(OF)12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaH3(SO3)4(CF3)4 crystallizes in the cubic I2_13 space group. The structure is three-dimensional and consists of thirty-two fluoroform molecules and one NaH3(SO3)4 framework. In the NaH3(SO3)4 framework, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.40 Å) Na–O bond lengths. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. 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 are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom.},
doi = {10.17188/1286583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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