Materials Data on Y4Ga6FeGe6 by Materials Project

Abstract

Y4FeGa6Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Ga and six equivalent Ge atoms to form YGa6Ge6 cuboctahedra that share corners with twelve equivalent YGa6Ge6 cuboctahedra, corners with twelve equivalent GaY4Ge4 cuboctahedra, edges with six equivalent GaY4Ge4 cuboctahedra, faces with six equivalent YGa6Ge6 cuboctahedra, and faces with two equivalent FeGe6 octahedra. All Y–Ga bond lengths are 3.07 Å. All Y–Ge bond lengths are 3.08 Å. Fe is bonded to six equivalent Ge atoms to form FeGe6 octahedra that share corners with twenty-four equivalent GaY4Ge4 cuboctahedra and faces with eight equivalent YGa6Ge6 cuboctahedra. All Fe–Ge bond lengths are 2.50 Å. Ga is bonded to four equivalent Y and four equivalent Ge atoms to form distorted GaY4Ge4 cuboctahedra that share corners with eight equivalent YGa6Ge6 cuboctahedra, corners with twelve equivalent GaY4Ge4 cuboctahedra, corners with four equivalent FeGe6 octahedra, edges with two equivalent GaY4Ge4 cuboctahedra, edges with four equivalent YGa6Ge6 cuboctahedra, and faces with four equivalent GaY4Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Ga–Ge bond lengths are 2.84 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Fe, and four equivalent Ga atoms.