Materials Data on Dy2Ga8Co by Materials Project

Abstract

Dy2CoGa8 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 twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 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, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.