Materials Data on GaCo3 by Materials Project

Abstract

Co3Ga is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with twelve equivalent CoGa4Co8 cuboctahedra, edges with eight equivalent GaCo12 cuboctahedra, edges with sixteen CoGa4Co8 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with fourteen CoGa4Co8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.54 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four equivalent CoGa4Co8 cuboctahedra, corners with eight equivalent GaCo12 cuboctahedra, edges with twenty-four CoGa4Co8 cuboctahedra, faces with six equivalent GaCo12 cuboctahedra, and faces with twelve CoGa4Co8 cuboctahedra. All Co–Ga bond lengths are 2.54 Å. Ga is bonded to twelve Co atoms to form GaCo12 cuboctahedra that share corners with four equivalent GaCo12 cuboctahedra, corners with eight equivalent CoGa4Co8 cuboctahedra, edges with eight equivalent GaCo12 cuboctahedra, edges with sixteen equivalent CoGa4Co8 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with fourteen CoGa4Co8 cuboctahedra.