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Title: Materials Data on NaC2S2N(O2F3)2 by Materials Project

Abstract

NaN(CF3SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and two NaS2O4 sheets oriented in the (0, 0, 1) direction. In each NaS2O4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length.more » In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195079
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; NaC2S2N(O2F3)2; C-F-N-Na-O-S
OSTI Identifier:
1738341
DOI:
https://doi.org/10.17188/1738341

Citation Formats

The Materials Project. Materials Data on NaC2S2N(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738341.
The Materials Project. Materials Data on NaC2S2N(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738341
The Materials Project. 2020. "Materials Data on NaC2S2N(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738341. https://www.osti.gov/servlets/purl/1738341. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738341,
title = {Materials Data on NaC2S2N(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaN(CF3SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and two NaS2O4 sheets oriented in the (0, 0, 1) direction. In each NaS2O4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom.},
doi = {10.17188/1738341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}