Materials Data on Fe3C by Materials Project

doi:10.17188/1263035

Title: Materials Data on Fe3C by Materials Project

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Abstract

Fe3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to six Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-06-24

Other Number(s):: mp-510623

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; Fe3C; C-Fe

OSTI Identifier:: 1263035

DOI:: https://doi.org/10.17188/1263035

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                    The Materials Project. Materials Data on Fe3C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263035.

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                    The Materials Project. Materials Data on Fe3C by Materials Project.  United States.  doi:https://doi.org/10.17188/1263035

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                    The Materials Project. 2020.  
"Materials Data on Fe3C by Materials Project".  United States.  doi:https://doi.org/10.17188/1263035.  https://www.osti.gov/servlets/purl/1263035. Pub date:Wed Jun 24 00:00:00 EDT 2020

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@article{osti_1263035,

  title        = {Materials Data on Fe3C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to six Fe atoms.},

  doi          = {10.17188/1263035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1263035

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Materials Data on Fe3C by Materials Project

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Fe3C is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Fe is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.92 Å. C is bonded to six equivalent Fe atoms to form corner-sharing CFe6 octahedra. The corner-sharing octahedral tilt angles are 52°.
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Fe3C crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Fe3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to four equivalent C atoms. There are a spread of Fe–C bond distances ranging from 1.95–2.02 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.90 Å. C is bonded to six Fe atoms to form a mixture of edge and corner-sharing CFe6more »« less

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