Materials Data on Fe11MoC4 by Materials Project

doi:10.17188/1317055

Title: Materials Data on Fe11MoC4 by Materials Project

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Abstract

MoFe5C2(Fe3C)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe3C sheet oriented in the (0, 1, 0) direction and one MoFe5C2 sheet oriented in the (0, 1, 0) direction. In the Fe3C sheet, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to six Fe atomsmore »« less

Publication Date:: 2020-07-21

Other Number(s):: mp-995434

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Fe-Mo; crystal structure; Fe11MoC4

OSTI Identifier:: 1317055

DOI:: https://doi.org/10.17188/1317055

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                    Materials Data on Fe11MoC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317055.

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                    Materials Data on Fe11MoC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317055

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                    2020.  
"Materials Data on Fe11MoC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317055.  https://www.osti.gov/servlets/purl/1317055. Pub date:Tue Jul 21 20:00:00 EDT 2020

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@article{osti_1317055,

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

  
  abstractNote = {MoFe5C2(Fe3C)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe3C sheet oriented in the (0, 1, 0) direction and one MoFe5C2 sheet oriented in the (0, 1, 0) direction. In the Fe3C sheet, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the MoFe5C2 sheet, Mo is bonded in a square co-planar geometry to four C atoms. There are a spread of Mo–C bond distances ranging from 2.10–2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.89 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. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1317055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317055

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