Materials Data on FeSO7 by Materials Project

doi:10.17188/1710000

Title: Materials Data on FeSO7 by Materials Project

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Abstract

FeSO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeSO7 ribbon oriented in the (0, 1, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a single-bondmore » geometry to one Fe atom.« less

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1105916

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; FeSO7; Fe-O-S

OSTI Identifier:: 1710000

DOI:: https://doi.org/10.17188/1710000

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                    The Materials Project. Materials Data on FeSO7 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1710000.

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                    The Materials Project. Materials Data on FeSO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710000

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                    The Materials Project. 2018.  
"Materials Data on FeSO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710000.  https://www.osti.gov/servlets/purl/1710000. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1710000,

  title        = {Materials Data on FeSO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeSO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeSO7 ribbon oriented in the (0, 1, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1710000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1710000

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