U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KS2N(O2F)2 by Materials Project
Abstract
KN(SO2F)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of sixteen ammonia molecules and one KS2(O2F)2 framework. In the KS2(O2F)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.15 Å. The K–F bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.61 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Bothmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-652068
- 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; KS2N(O2F)2; F-K-N-O-S
- OSTI Identifier:
- 1281123
- DOI:
- https://doi.org/10.17188/1281123
Citation Formats
The Materials Project. Materials Data on KS2N(O2F)2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1281123.
The Materials Project. Materials Data on KS2N(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281123
The Materials Project. 2017.
"Materials Data on KS2N(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281123. https://www.osti.gov/servlets/purl/1281123. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1281123,
title = {Materials Data on KS2N(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KN(SO2F)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of sixteen ammonia molecules and one KS2(O2F)2 framework. In the KS2(O2F)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.15 Å. The K–F bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.61 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.61 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.64 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 two 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 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 three K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1281123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}