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Title: Materials Data on KCS2N(O2F)2 by Materials Project

Abstract

(K(SO2)2)2N2(CF2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonia molecules, eight difluoromethane molecules, and one K(SO2)2 framework. In the K(SO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.00 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. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third 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 fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bondmore » lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-555146
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; KCS2N(O2F)2; C-F-K-N-O-S
OSTI Identifier:
1268658
DOI:
10.17188/1268658

Citation Formats

The Materials Project. Materials Data on KCS2N(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268658.
The Materials Project. Materials Data on KCS2N(O2F)2 by Materials Project. United States. doi:10.17188/1268658.
The Materials Project. 2020. "Materials Data on KCS2N(O2F)2 by Materials Project". United States. doi:10.17188/1268658. https://www.osti.gov/servlets/purl/1268658. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268658,
title = {Materials Data on KCS2N(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(K(SO2)2)2N2(CF2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonia molecules, eight difluoromethane molecules, and one K(SO2)2 framework. In the K(SO2)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.00 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. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third 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 fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom.},
doi = {10.17188/1268658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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