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DOE OSTI · 1280048

Materials Data on Fe21(WC3)2 by Materials Project

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Abstract

Fe21W2C6 crystallizes in the cubic Fm-3m 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 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to one W and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeWC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–C bond lengths are 2.12 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.

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36 MATERIALS SCIENCEC-Fe-Wcrystal structureFe21(WC3)2

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2020-06-05. Materials Data on Fe21(WC3)2 by Materials Project. https://doi.org/10.17188/1280048

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