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Title: Materials Data on Fe2H6(SO5)3 by Materials Project

Abstract

Fe2H6(SO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, 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 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+more » is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199115
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; Fe2H6(SO5)3; Fe-H-O-S
OSTI Identifier:
1749268
DOI:
https://doi.org/10.17188/1749268

Citation Formats

The Materials Project. Materials Data on Fe2H6(SO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749268.
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The Materials Project. Materials Data on Fe2H6(SO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1749268
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The Materials Project. 2020. "Materials Data on Fe2H6(SO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1749268. https://www.osti.gov/servlets/purl/1749268. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1749268,
title = {Materials Data on Fe2H6(SO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2H6(SO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, 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 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms.},
doi = {10.17188/1749268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1749268
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