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Title: Materials Data on Fe21(MoC3)2 by Materials Project

Abstract

Fe21Mo2C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Mo–Fe bond lengths are 2.43 Å. There are three inequivalent Fe sites. In the first 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 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeMoC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-641587
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe21(MoC3)2; C-Fe-Mo
OSTI Identifier:
1280047
DOI:
10.17188/1280047

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe21(MoC3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280047.
Persson, Kristin, & Project, Materials. Materials Data on Fe21(MoC3)2 by Materials Project. United States. doi:10.17188/1280047.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe21(MoC3)2 by Materials Project". United States. doi:10.17188/1280047. https://www.osti.gov/servlets/purl/1280047. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1280047,
title = {Materials Data on Fe21(MoC3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe21Mo2C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Mo–Fe bond lengths are 2.43 Å. There are three inequivalent Fe sites. In the first 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 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeMoC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.},
doi = {10.17188/1280047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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