U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2H2C3S2O7F6 by Materials Project
Abstract
K2C3H2S2O7F6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. There are one shorter (2.81 Å) and one longer (2.97 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. The K–F bond length is 2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.37 Å. There are two inequivalent H1+ sites. In the first H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-699253
- 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; K2H2C3S2O7F6; C-F-H-K-O-S
- OSTI Identifier:
- 1285467
- DOI:
- https://doi.org/10.17188/1285467
Citation Formats
The Materials Project. Materials Data on K2H2C3S2O7F6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285467.
The Materials Project. Materials Data on K2H2C3S2O7F6 by Materials Project. United States. doi:https://doi.org/10.17188/1285467
The Materials Project. 2020.
"Materials Data on K2H2C3S2O7F6 by Materials Project". United States. doi:https://doi.org/10.17188/1285467. https://www.osti.gov/servlets/purl/1285467. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285467,
title = {Materials Data on K2H2C3S2O7F6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2C3H2S2O7F6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. There are one shorter (2.81 Å) and one longer (2.97 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. The K–F bond length is 2.83 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.37 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ 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. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two 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 two K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1285467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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