Materials Data on FeH12C4(S2O3)2 by Materials Project

doi:10.17188/1663933

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

Dataset
Other Related Research

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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1193145

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; 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.

Copy to clipboard


                    The Materials Project. Materials Data on FeH12C4(S2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663933

Copy to clipboard


                    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

Copy to clipboard


                    
@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}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1663933

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on MgH12C4(S2O3)2 by Materials Project

Dataset The Materials Project

Mg(H2O)6(SC1)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four magnesium;hexahydrate molecules and sixteen methanethiol molecules.
Materials Data on BaH2(S2O3)2 by Materials Project

Dataset The Materials Project

(BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bondmore »« less
Materials Data on CaRe3H9(S2O3)2 by Materials Project

Dataset The Materials Project

CaRe3H9(S2O3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one CaRe3H9(S2O3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Ca–O bond lengths. Re3+ is bonded to four S2- and one O2- atom to form distorted edge-sharing ReS4O square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–O bond length is 2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+more »« less
Materials Data on BaH2Se(S2O3)2 by Materials Project

Dataset The Materials Project

BaH2(SO3)2Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaH2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each BaH2(SO3)2 sheet, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.85–3.07 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent Ba2+ atoms.more »« less
Materials Data on BaTeH3(S2O3)2 by Materials Project

Dataset The Materials Project

(BaH2Te(S2O3)2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two BaH2Te(S2O3)2 ribbons oriented in the (0, 1, 0) direction. In each BaH2Te(S2O3)2 ribbon, Ba2+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.64–2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site,more »« less

Similar Records