Materials Data on FeSeO5 by Materials Project

doi:10.17188/1696228

Title: Materials Data on FeSeO5 by Materials Project

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Abstract

FeSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.85–2.09 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1104227

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; FeSeO5; Fe-O-Se

OSTI Identifier:: 1696228

DOI:: https://doi.org/10.17188/1696228

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                    The Materials Project. Materials Data on FeSeO5 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1696228.

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                    The Materials Project. Materials Data on FeSeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696228

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                    The Materials Project. 2018.  
"Materials Data on FeSeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696228.  https://www.osti.gov/servlets/purl/1696228. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1696228,

  title        = {Materials Data on FeSeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.85–2.09 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.},

  doi          = {10.17188/1696228},

  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/10.17188/1696228

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