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DOE OSTI2020

Materials Data on ZrSbRu by Materials Project

SbRuZr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to four equivalent Ru and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing ZrSb6Ru4 tetrahedra. All Zr–Ru bond lengths are 2.75 Å. All Zr–Sb bond lengths are 3.18 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.75 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrSbRu2 by Materials Project

Ru2ZrSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sb atoms. All Zr–Ru bond lengths are 2.82 Å. All Zr–Sb bond lengths are 3.26 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.82 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr5Sb3Ru by Materials Project

Zr5RuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Ru and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb5Ru2 pentagonal bipyramids. Both Zr–Ru bond lengths are 2.68 Å. There are a spread of Zr–Sb bond distances ranging from 3.02–3.19 Å. Ru is bonded to six equivalent Zr atoms to form face-sharing RuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrSbRu2 by Materials Project

Ru2ZrSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2ZrSb ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.24 Å. Ru is bonded in a linear geometry to one Zr and one Sb atom. The Ru–Sb bond length is 2.51 Å. Sb is bonded in a linear geometry to two equivalent Ru atoms.

36 MATERIALS SCIENCE↗