Materials Data on Dy2Ga8Fe by Materials Project

Abstract

Dy2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent GaDy4Ga8 cuboctahedra, and faces with five equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.06 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 Dy, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with eight equivalent GaDy4Ga8 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Dy and eight Ga atoms.