Materials Data on Tb4Ga12Fe by Materials Project

Abstract

Tb4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, edges with twelve equivalent GaTb4Ga8 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, faces with six equivalent GaTb4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Tb–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. All Fe–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent TbGa12 cuboctahedra, edges with eight equivalent GaTb4Ga8 cuboctahedra, faces with four equivalent TbGa12 cuboctahedra, and faces with six equivalent GaTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.