Materials Data on ThSiGe by Materials Project

Abstract

ThGeSi 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 equivalent Ge and six equivalent Si atoms to form a mixture of face and edge-sharing ThSi6Ge6 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.34 Å) Th–Ge bond lengths. There are four shorter (3.16 Å) and two longer (3.34 Å) Th–Si bond lengths. Ge is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.45 Å) and one longer (2.57 Å) Ge–Si bond lengths. Si is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Ge atoms.