U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-709432
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaH3C4S4(OF)12; C-F-H-Na-O-S
- OSTI Identifier:
- 1286583
- DOI:
- https://doi.org/10.17188/1286583
Citation Formats
The Materials Project. Materials Data on NaH3C4S4(OF)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286583.
The Materials Project. Materials Data on NaH3C4S4(OF)12 by Materials Project. United States. doi:https://doi.org/10.17188/1286583
The Materials Project. 2020.
"Materials Data on NaH3C4S4(OF)12 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}