skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Fe3Mo3C by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1681668· OSTI ID:1681668

Fe3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1681668
Report Number(s):
mp-1193060
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Fe6BMo6C by Materials Project
Dataset · Fri May 01 00:00:00 EDT 2020 · OSTI ID:1681668

Materials Data on Fe3Mo3N by Materials Project
Dataset · Wed Jul 15 00:00:00 EDT 2020 · OSTI ID:1681668

Materials Data on Fe13Mo9 by Materials Project
Dataset · Fri Jun 05 00:00:00 EDT 2020 · OSTI ID:1681668