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DOE OSTI · 1723749

Materials Data on Fe5SiB2 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCEB-Fe-Sicrystal structureFe5SiB2

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2019-01-11. Materials Data on Fe5SiB2 by Materials Project. https://doi.org/10.17188/1723749

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