Materials Data on Fe3C10SeO10 by Materials Project

doi:10.17188/1285742

Title: Materials Data on Fe3C10SeO10 by Materials Project

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Abstract

Fe3C9SeO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SeO9 clusters. In each Fe3C9SeO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.36 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.37 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one Se2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Se bond length is 2.35 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2-more »« less

Authors:: The Materials Project

Publication Date:: Fri May 19 00:00:00 EDT 2017

Other Number(s):: mp-704545

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; Fe3C10SeO10; C-Fe-O-Se

OSTI Identifier:: 1285742

DOI:: https://doi.org/10.17188/1285742

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                    The Materials Project. Materials Data on Fe3C10SeO10 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1285742.

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                    The Materials Project. Materials Data on Fe3C10SeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285742

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                    The Materials Project. 2017.  
"Materials Data on Fe3C10SeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285742.  https://www.osti.gov/servlets/purl/1285742. Pub date:Fri May 19 00:00:00 EDT 2017

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@article{osti_1285742,

  title        = {Materials Data on Fe3C10SeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3C9SeO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SeO9 clusters. In each Fe3C9SeO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.36 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.37 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one Se2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Se bond length is 2.35 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 4-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.},

  doi          = {10.17188/1285742},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 19 00:00:00 EDT 2017},

  month        = {Fri May 19 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1285742

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