Materials Data on FeS2O9 by Materials Project

doi:10.17188/1681415

Title: Materials Data on FeS2O9 by Materials Project

Dataset
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Abstract

(Fe(SO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Fe(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SO4)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 18 00:00:00 EDT 2018

Other Number(s):: mp-1102979

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; FeS2O9; Fe-O-S

OSTI Identifier:: 1681415

DOI:: https://doi.org/10.17188/1681415

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                    The Materials Project. Materials Data on FeS2O9 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1681415.

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                    The Materials Project. Materials Data on FeS2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681415

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                    The Materials Project. 2018.  
"Materials Data on FeS2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681415.  https://www.osti.gov/servlets/purl/1681415. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1681415,

  title        = {Materials Data on FeS2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Fe(SO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Fe(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SO4)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1681415},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 18 00:00:00 EDT 2018},

  month        = {Wed Jul 18 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1681415

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