Materials Data on MnFe3Si8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1725112· OSTI ID:1725112

MnFe3Si8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Si1- atoms. All Mn–Si bond lengths are 2.37 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si1- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Si1- atoms. All Fe–Si bond lengths are 2.38 Å. There are four inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si1- atom. The Si–Si bond length is 2.35 Å. In the second Si1- site, Si1- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si1- atom. The Si–Si bond length is 2.34 Å. In the third Si1- site, Si1- is bonded in a 5-coordinate geometry to four equivalent Fe2+ and one Si1- atom. In the fourth Si1- site, Si1- is bonded in a 5-coordinate geometry to four equivalent Mn2+ and one Si1- atom.

• 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: 1725112
• Report Number(s): mp-1221641
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-Si
MnFe3Si8
crystal structure