Materials Data on Y4GaCo4 by Materials Project

Abstract

Y4Co4Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.97 Å. There are two shorter (3.21 Å) and one longer (3.28 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.86–3.08 Å. The Y–Ga bond length is 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.32 Å. Both Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.28 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted face and edge-sharing GaY8Co4 cuboctahedra.