Materials Data on ThGaIr by Materials Project

Abstract

ThIrGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Ir and six equivalent Ga atoms. There are four shorter (3.00 Å) and one longer (3.01 Å) Th–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.32 Å) Th–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ga atoms. All Ir–Ga bond lengths are 2.67 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ir–Ga bond lengths are 2.85 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Th, four Ir, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å.