Materials Data on Fe7C3 by Materials Project

doi:10.17188/1197133

Title: Materials Data on Fe7C3 by Materials Project

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Abstract

Fe7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.97–2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.44 Å. There are two 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 6-coordinate geometry to eight Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-21717

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; Fe7C3; C-Fe

OSTI Identifier:: 1197133

DOI:: https://doi.org/10.17188/1197133

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                    The Materials Project. Materials Data on Fe7C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197133.

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                    The Materials Project. Materials Data on Fe7C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197133

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                    The Materials Project. 2020.  
"Materials Data on Fe7C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197133.  https://www.osti.gov/servlets/purl/1197133. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1197133,

  title        = {Materials Data on Fe7C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.97–2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.44 Å. There are two 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 6-coordinate geometry to eight Fe atoms.},

  doi          = {10.17188/1197133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197133

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