Materials Data on ZrGa5Co by Materials Project

Abstract

ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Zr–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.92 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra.