Materials Data on Mn4Fe8Si3Ge by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1693299· OSTI ID:1693299

Mn4Fe8GeSi3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe and six Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.38–2.44 Å. There are three shorter (2.80 Å) and three longer (2.81 Å) Mn–Si bond lengths. In the second Mn site, 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 2.42–2.49 Å. All Mn–Ge bond lengths are 2.81 Å. All Mn–Si bond lengths are 2.81 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Mn and four Si atoms. 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 and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. There are three shorter (2.42 Å) and one longer (2.49 Å) Fe–Mn bond lengths. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. In the fourth Fe site, Fe is bonded in a body-centered cubic geometry to four Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.42 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the sixth 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 2.45 Å. The Fe–Si bond length is 2.40 Å. In the seventh 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 2.45 Å. The Fe–Si bond length is 2.40 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to six Mn and eight Fe atoms. In the second Si site, 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: 1693299
• Report Number(s): mp-1222120
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-Mn-Si
Mn4Fe8Si3Ge
crystal structure