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Title: Materials Data on NaCSCl3O4 by Materials Project

Abstract

NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-1210318
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; NaCSCl3O4; C-Cl-Na-O-S
OSTI Identifier:
1723105
DOI:
https://doi.org/10.17188/1723105

Citation Formats

The Materials Project. Materials Data on NaCSCl3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1723105.
The Materials Project. Materials Data on NaCSCl3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1723105
The Materials Project. 2020. "Materials Data on NaCSCl3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1723105. https://www.osti.gov/servlets/purl/1723105. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1723105,
title = {Materials Data on NaCSCl3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.},
doi = {10.17188/1723105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}