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DOE OSTI · 1654288

Materials Data on Fe22B6W by Materials Project

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Abstract

WFe22B6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All W–Fe bond lengths are 2.45 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded to one W and three equivalent B atoms to form corner-sharing FeB3W tetrahedra. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.

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36 MATERIALS SCIENCEB-Fe-Wcrystal structureFe22B6W

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2020-06-05. Materials Data on Fe22B6W by Materials Project. https://doi.org/10.17188/1654288

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