Materials Data on Fe7Mo6 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275169· OSTI ID:1275169

Fe7Mo6 is Frank-Kasper $$\mu$$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.66 Å) and three longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.66–2.87 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo and six equivalent Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.75–3.03 Å. There are three shorter (2.68 Å) and three longer (2.71 Å) Mo–Fe bond lengths. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Fe atoms. The Mo–Mo bond length is 2.52 Å. All Mo–Fe bond lengths are 2.60 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of edge, face, and corner-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.39 Å. In the second Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with twelve equivalent FeFe5Mo7 cuboctahedra, edges with six equivalent FeFe6Mo6 cuboctahedra, and faces with eighteen equivalent FeFe5Mo7 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1275169
• Report Number(s): mp-569594
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mo
Fe7Mo6
crystal structure