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Title: Materials Data on KFeH2S2O9 by Materials Project

Abstract

KFeH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, andmore » one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-764405
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; KFeH2S2O9; Fe-H-K-O-S
OSTI Identifier:
1294848
DOI:
https://doi.org/10.17188/1294848

Citation Formats

The Materials Project. Materials Data on KFeH2S2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294848.
The Materials Project. Materials Data on KFeH2S2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1294848
The Materials Project. 2020. "Materials Data on KFeH2S2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1294848. https://www.osti.gov/servlets/purl/1294848. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1294848,
title = {Materials Data on KFeH2S2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom.},
doi = {10.17188/1294848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}