Materials Data on FeSO8 by Materials Project

doi:10.17188/1652609

Title: Materials Data on FeSO8 by Materials Project

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Abstract

(FeSO7)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules and one FeSO7 ribbon oriented in the (1, 0, 0) direction. In the FeSO7 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.58 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of S–O bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202404

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; FeSO8; Fe-O-S

OSTI Identifier:: 1652609

DOI:: https://doi.org/10.17188/1652609

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                    The Materials Project. Materials Data on FeSO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652609.

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                    The Materials Project. Materials Data on FeSO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652609

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                    The Materials Project. 2019.  
"Materials Data on FeSO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652609.  https://www.osti.gov/servlets/purl/1652609. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652609,

  title        = {Materials Data on FeSO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(FeSO7)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules and one FeSO7 ribbon oriented in the (1, 0, 0) direction. In the FeSO7 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.58 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in an L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.},

  doi          = {10.17188/1652609},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652609

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