Materials Data on Fe11Mo6C5 by Materials Project

doi:10.17188/1276067

Title: Materials Data on Fe11Mo6C5 by Materials Project

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Abstract

Mo6Fe11C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and three C atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–C bond distances ranging from 2.08–2.38 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and two equivalent C atoms. The Mo–Fe bond length is 2.78 Å. Both Mo–C bond lengths are 2.20 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (1.99 Å) and one longer (2.09 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.49 Å. Both Fe–C bond lengths are 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.93 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-571055

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; Fe11Mo6C5; C-Fe-Mo

OSTI Identifier:: 1276067

DOI:: https://doi.org/10.17188/1276067

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                    The Materials Project. Materials Data on Fe11Mo6C5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276067.

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                    The Materials Project. Materials Data on Fe11Mo6C5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276067

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                    The Materials Project. 2020.  
"Materials Data on Fe11Mo6C5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276067.  https://www.osti.gov/servlets/purl/1276067. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276067,

  title        = {Materials Data on Fe11Mo6C5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo6Fe11C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and three C atoms. The Mo–Fe bond length is 2.71 Å. There are a spread of Mo–C bond distances ranging from 2.08–2.38 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to one Fe and two equivalent C atoms. The Mo–Fe bond length is 2.78 Å. Both Mo–C bond lengths are 2.20 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (1.99 Å) and one longer (2.09 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.49 Å. Both Fe–C bond lengths are 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.93 Å. In the fourth Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fifth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with two equivalent CFe2Mo4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to three Mo and four Fe atoms. In the second C site, C is bonded to four equivalent Mo and two equivalent Fe atoms to form CFe2Mo4 octahedra that share edges with two equivalent FeFe6Mo6 cuboctahedra.},

  doi          = {10.17188/1276067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276067

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