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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699253
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; K2H2C3S2O7F6; C-F-H-K-O-S
OSTI Identifier:
1285467
DOI:
10.17188/1285467

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2H2C3S2O7F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285467.
Persson, Kristin, & Project, Materials. Materials Data on K2H2C3S2O7F6 by Materials Project. United States. doi:10.17188/1285467.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2H2C3S2O7F6 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {4}
}

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