Materials Data on ThSiIr by Materials Project

Abstract

ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Ir and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.24 Å) Th–Ir bond lengths. There are four shorter (3.17 Å) and two longer (3.26 Å) Th–Si bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.11 Å) and four longer (3.24 Å) Ir–Th bond lengths. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Ir atoms.