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Title: Materials Data on NaH2CSO4F3 by Materials Project

Abstract

NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

Publication Date:
Other Number(s):
mp-601202
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; NaH2CSO4F3; C-F-H-Na-O-S
OSTI Identifier:
1268553
DOI:
10.17188/1268553

Citation Formats

The Materials Project. Materials Data on NaH2CSO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268553.
The Materials Project. Materials Data on NaH2CSO4F3 by Materials Project. United States. doi:10.17188/1268553.
The Materials Project. 2020. "Materials Data on NaH2CSO4F3 by Materials Project". United States. doi:10.17188/1268553. https://www.osti.gov/servlets/purl/1268553. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268553,
title = {Materials Data on NaH2CSO4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.},
doi = {10.17188/1268553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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