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DOE OSTI2020

Materials Data on Mn3Si by Materials Project

Mn3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-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 four equivalent Mn and four equivalent Si atoms. All Mn–Mn bond lengths are 2.45 Å. All Mn–Si bond lengths are 2.45 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Si atoms. All Mn–Si bond lengths are 2.83 Å. Si is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Si by Materials Project

Mn3Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to four equivalent Mn and four equivalent Si atoms. All Mn–Mn bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.42 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to twelve Mn and two equivalent Si atoms. All Mn–Mn bond lengths are 2.79 Å. Both Mn–Si bond lengths are 2.84 Å. Si is bonded in a body-centered cubic geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Si(O2F)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗