Materials Data on Y4Ga12Pt by Materials Project

Abstract

Y4PtGa12 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 PtGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Y–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Pt–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second 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 PtGa6 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 51°. All Ga–Ga bond lengths are 3.06 Å.