Materials Data on Lu2Ga8Fe by Materials Project

Abstract

Lu2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 2.95–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.