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DOE OSTI · 1741104

Materials Data on Fe3C by Materials Project

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Abstract

Fe3C crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent C atoms to form a mixture of distorted edge and corner-sharing FeC4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.13 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 8-coordinate geometry to eight Fe atoms.

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36 MATERIALS SCIENCEC-Fecrystal structureFe3C

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2020-05-02. Materials Data on Fe3C by Materials Project. https://doi.org/10.17188/1741104

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