Materials Data on Fe6BC by Materials Project

doi:10.17188/1739438

Title: Materials Data on Fe6BC by Materials Project

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Abstract

Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.61 Å. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–B bond lengths. The Fe–C bond length is 2.28 Å. In the fourth Fe site, Fe is bonded in a distorted water-like geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.35 Å. Both Fe–C bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to nine Fe atoms. C is bonded in a 6-coordinate geometry to eight Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225026

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; Fe6BC; B-C-Fe

OSTI Identifier:: 1739438

DOI:: https://doi.org/10.17188/1739438

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                    The Materials Project. Materials Data on Fe6BC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739438.

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                    The Materials Project. Materials Data on Fe6BC by Materials Project.  United States.  doi:https://doi.org/10.17188/1739438

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                    The Materials Project. 2020.  
"Materials Data on Fe6BC by Materials Project".  United States.  doi:https://doi.org/10.17188/1739438.  https://www.osti.gov/servlets/purl/1739438. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1739438,

  title        = {Materials Data on Fe6BC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.61 Å. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–B bond lengths. The Fe–C bond length is 2.28 Å. In the fourth Fe site, Fe is bonded in a distorted water-like geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.35 Å. Both Fe–C bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to nine Fe atoms. C is bonded in a 6-coordinate geometry to eight Fe atoms.},

  doi          = {10.17188/1739438},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1739438

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