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DOE OSTI · 1732131

Materials Data on TiFe3N by Materials Project

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Abstract

TiFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Fe atoms to form TiFe12 cuboctahedra that share corners with twelve equivalent TiFe12 cuboctahedra, faces with six equivalent TiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Ti–Fe bond lengths are 2.64 Å. Fe is bonded in a linear geometry to four equivalent Ti and two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent TiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureFe-N-TiTiFe3N

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2020-05-02. Materials Data on TiFe3N by Materials Project. https://doi.org/10.17188/1732131

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