Materials Data on Mn2Fe4SiGe by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1725253· OSTI ID:1725253

Mn2Fe4GeSi is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.40–2.51 Å. All Mn–Ge bond lengths are 2.83 Å. All Mn–Si bond lengths are 2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.47 Å. The Fe–Si bond length is 2.39 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.46 Å) Fe–Mn bond lengths. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.43 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.

• 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: 1725253
• Report Number(s): mp-1222068
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-Mn-Si
Mn2Fe4SiGe
crystal structure