Materials Data on Fe3C9Se2O9 by Materials Project

doi:10.17188/1278965

Title: Materials Data on Fe3C9Se2O9 by Materials Project

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Abstract

Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-629560

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; Fe3C9Se2O9; C-Fe-O-Se

OSTI Identifier:: 1278965

DOI:: https://doi.org/10.17188/1278965

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                    The Materials Project. Materials Data on Fe3C9Se2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278965.

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                    The Materials Project. Materials Data on Fe3C9Se2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278965

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                    The Materials Project. 2020.  
"Materials Data on Fe3C9Se2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278965.  https://www.osti.gov/servlets/purl/1278965. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278965,

  title        = {Materials Data on Fe3C9Se2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.},

  doi          = {10.17188/1278965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278965

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