Materials Data on ThGaNi by Materials Project

Abstract

ThNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.94 Å) Th–Ni bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Th–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Th and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Th, four Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTh6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.89 Å.