Materials Data on Mn5Fe2BC2 by Materials Project

doi:10.17188/1688035

Title: Materials Data on Mn5Fe2BC2 by Materials Project

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Abstract

Mn5Fe2BC2 is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.04 Å. Both Mn–C bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.09 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–C bond length. In the third Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.07 Å) and one longer (2.34 Å) Mn–B bond lengths. The Mn–C bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.00 Å. Both Fe–C bond lengths are 1.92 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengthsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1196534

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; Mn5Fe2BC2; B-C-Fe-Mn

OSTI Identifier:: 1688035

DOI:: https://doi.org/10.17188/1688035

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                    The Materials Project. Materials Data on Mn5Fe2BC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688035.

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                    The Materials Project. Materials Data on Mn5Fe2BC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688035

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                    The Materials Project. 2020.  
"Materials Data on Mn5Fe2BC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688035.  https://www.osti.gov/servlets/purl/1688035. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1688035,

  title        = {Materials Data on Mn5Fe2BC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn5Fe2BC2 is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.04 Å. Both Mn–C bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Mn–B bond length is 2.09 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–C bond length. In the third Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.07 Å) and one longer (2.34 Å) Mn–B bond lengths. The Mn–C bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.00 Å. Both Fe–C bond lengths are 1.92 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.97 Å. B is bonded in a 6-coordinate geometry to seven Mn and one Fe atom. C is bonded in a 6-coordinate geometry to four Mn and two Fe atoms.},

  doi          = {10.17188/1688035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1688035

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