Materials Data on Fe11MoC4 by Materials Project

doi:10.17188/1651840

Title: Materials Data on Fe11MoC4 by Materials Project

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Abstract

MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to eleven Fe and three C atoms. There are a spread of Mo–Fe bond distances ranging from 2.55–2.70 Å. There are a spread of Mo–C bond distances ranging from 2.17–2.42 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent Mo and two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe–C bond length. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1096767

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; Fe11MoC4; C-Fe-Mo

OSTI Identifier:: 1651840

DOI:: https://doi.org/10.17188/1651840

Citation Formats


                    The Materials Project. Materials Data on Fe11MoC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651840.

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                    The Materials Project. Materials Data on Fe11MoC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651840

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                    The Materials Project. 2020.  
"Materials Data on Fe11MoC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651840.  https://www.osti.gov/servlets/purl/1651840. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1651840,

  title        = {Materials Data on Fe11MoC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to eleven Fe and three C atoms. There are a spread of Mo–Fe bond distances ranging from 2.55–2.70 Å. There are a spread of Mo–C bond distances ranging from 2.17–2.42 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent Mo and two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Mo and two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the sixth 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 1.99–2.27 Å. In the seventh Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Mo and two C atoms. Both Fe–C bond lengths are 2.06 Å. In the ninth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (2.00 Å) and one longer (2.26 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms. In the third C site, C is bonded in a 6-coordinate geometry to one Mo and six Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms.},

  doi          = {10.17188/1651840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1651840

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