Materials Data on Y4Ga12Fe by Materials Project

Abstract

Y4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.05 Å) Y–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.84 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Fe, and four equivalent Ga atoms.