Materials Data on Fe5C2 by Materials Project

doi:10.17188/1280536

Title: Materials Data on Fe5C2 by Materials Project

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Abstract

Fe5C2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.96 Å) and one longer (2.25 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.29 Å. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are a spread of Fe–C bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-645339

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; Fe5C2; C-Fe

OSTI Identifier:: 1280536

DOI:: https://doi.org/10.17188/1280536

Citation Formats


                    The Materials Project. Materials Data on Fe5C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280536.

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                    The Materials Project. Materials Data on Fe5C2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280536

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                    The Materials Project. 2020.  
"Materials Data on Fe5C2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280536.  https://www.osti.gov/servlets/purl/1280536. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280536,

  title        = {Materials Data on Fe5C2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe5C2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are two shorter (1.96 Å) and one longer (2.25 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.29 Å. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are a spread of Fe–C bond distances ranging from 2.01–2.03 Å. In the seventh Fe site, Fe is bonded in a bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.25 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.22 Å. In the tenth Fe site, Fe is bonded to four C atoms to form distorted edge-sharing FeC4 tetrahedra. There are a spread of Fe–C bond distances ranging from 2.01–2.05 Å. There are four inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the third C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth C site, C is bonded in a 6-coordinate geometry to seven Fe atoms.},

  doi          = {10.17188/1280536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280536

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