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DOE OSTI2020

Materials Data on TiAlRu2 by Materials Project

Ru2TiAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.64 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ru–Al bond lengths are 2.64 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Al16Ru7 by Materials Project

Ti6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Ti–Ru bond lengths are 3.09 Å. There are four shorter (2.78 Å) and four longer (2.95 Å) Ti–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.49 Å) and four longer (2.67 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Ru atoms. In the second Al site, Al is bonded to three equivalent Ti and four Ru atoms to form a mixture of distorted corner, edge, and face-sharing AlTi3Ru4 tetrahedra.

36 MATERIALS SCIENCE↗