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Title: Materials Data on FeH12C4(S2O3)2 by Materials Project

Abstract

FeC4H4(S2O)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one FeC4H4(S2O)2 cluster. In the FeC4H4(S2O)2 cluster, Fe2+ is bonded in a distorted octahedral geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Fe–S bond lengths. Both Fe–O bond lengths are 2.15 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. In the second S2- site, S2- ismore » bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1193145
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; FeH12C4(S2O3)2; C-Fe-H-O-S
OSTI Identifier:
1663933
DOI:
https://doi.org/10.17188/1663933

Citation Formats

The Materials Project. Materials Data on FeH12C4(S2O3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663933.
The Materials Project. Materials Data on FeH12C4(S2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663933
The Materials Project. 2019. "Materials Data on FeH12C4(S2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663933. https://www.osti.gov/servlets/purl/1663933. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663933,
title = {Materials Data on FeH12C4(S2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeC4H4(S2O)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one FeC4H4(S2O)2 cluster. In the FeC4H4(S2O)2 cluster, Fe2+ is bonded in a distorted octahedral geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Fe–S bond lengths. Both Fe–O bond lengths are 2.15 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.},
doi = {10.17188/1663933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}