Materials Data on GaGe3 by Materials Project

Abstract

GaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded to twelve Ge atoms to form GaGe12 cuboctahedra that share corners with six equivalent GaGe12 cuboctahedra, corners with twelve equivalent GeGa4Ge8 cuboctahedra, edges with eighteen GeGa4Ge8 cuboctahedra, faces with eight equivalent GaGe12 cuboctahedra, and faces with twelve GeGa4Ge8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.07 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ga and eight Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.94–3.05 Å. In the second Ge site, Ge is bonded to four equivalent Ga and eight equivalent Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve equivalent GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra.