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DOE OSTI · 1719510

Materials Data on Ti4FeNi by Materials Project

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Abstract

Ti4FeNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Ti, three equivalent Fe, and three equivalent Ni atoms. All Ti–Ti bond lengths are 2.93 Å. All Ti–Fe bond lengths are 2.48 Å. All Ti–Ni bond lengths are 2.50 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.98 Å. Both Ti–Fe bond lengths are 2.85 Å. Both Ti–Ni bond lengths are 2.54 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to ten Ti, two equivalent Fe, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.94 Å. Both Ti–Fe bond lengths are 2.59 Å. Both Ti–Ni bond lengths are 2.91 Å. Fe is bonded in a 12-coordinate geometry to nine Ti atoms. Ni is bonded in a 9-coordinate geometry to nine Ti atoms.

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36 MATERIALS SCIENCEcrystal structureFe-Ni-TiTi4FeNi

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2020-05-02. Materials Data on Ti4FeNi by Materials Project. https://doi.org/10.17188/1719510

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