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DOE OSTI2019

Materials Data on Fe5Si2B by Materials Project

Fe5BSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded in a 6-coordinate geometry to two equivalent B3- and four equivalent Si4- atoms. Both Fe–B bond lengths are 2.21 Å. There are a spread of Fe–Si bond distances ranging from 2.30–2.60 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe+2.20+ and four equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.21 Å. All Fe–Si bond lengths are 2.33 Å. B3- is bonded in a 10-coordinate geometry to eight equivalent Fe+2.20+ and two equivalent B3- atoms. Both B–B bond lengths are 2.21 Å. Si4- is bonded in a 10-coordinate geometry to ten Fe+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Fe5SiB2 by Materials Project

Fe5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to three equivalent B3- and two equivalent Si4- atoms. There are two shorter (2.14 Å) and one longer (2.16 Å) Fe–B bond lengths. Both Fe–Si bond lengths are 2.36 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four equivalent B3- and two equivalent Si4- atoms. All Fe–B bond lengths are 2.20 Å. Both Fe–Si bond lengths are 2.57 Å. B3- is bonded in a 9-coordinate geometry to eight Fe2+ and one B3- atom. The B–B bond length is 1.86 Å. Si4- is bonded in a 10-coordinate geometry to ten Fe2+ atoms.

36 MATERIALS SCIENCE↗