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Title: Materials Data on NaH12C4S2BrO2 by Materials Project

Abstract

NaS2O2Br(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen methane molecules and two NaS2O2Br ribbons oriented in the (1, 0, 0) direction. In each NaS2O2Br ribbon, Na1+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing NaBrO4 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. The Na–Br bond length is 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. Br1- is bonded in a single-bond geometry to one Na1+ atom.

Publication Date:
Other Number(s):
mp-555975
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; NaH12C4S2BrO2; Br-C-H-Na-O-S
OSTI Identifier:
1269091
DOI:
https://doi.org/10.17188/1269091

Citation Formats

The Materials Project. Materials Data on NaH12C4S2BrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269091.
The Materials Project. Materials Data on NaH12C4S2BrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1269091
The Materials Project. 2020. "Materials Data on NaH12C4S2BrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1269091. https://www.osti.gov/servlets/purl/1269091. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269091,
title = {Materials Data on NaH12C4S2BrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaS2O2Br(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen methane molecules and two NaS2O2Br ribbons oriented in the (1, 0, 0) direction. In each NaS2O2Br ribbon, Na1+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing NaBrO4 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. The Na–Br bond length is 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S2- atom. Br1- is bonded in a single-bond geometry to one Na1+ atom.},
doi = {10.17188/1269091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}