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DOE OSTI2020

Materials Data on GdInIr by Materials Project

GdIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Gd–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Ir–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Ir atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Gd4InIr by Materials Project

Gd4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 3.51 Å. Both Gd–In bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 2.84 Å. Both Gd–In bond lengths are 3.53 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Gd–Ir bond lengths are 2.88 Å. All Gd–In bond lengths are 3.51 Å. Ir is bonded in a 6-coordinate geometry to nine Gd atoms. In is bonded to nine Gd and three equivalent In atoms to form a mixture of distorted face and corner-sharing InGd9In3 cuboctahedra. All In–In bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗