Materials Data on Y5GaCo5 by Materials Project

Abstract

Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.06 Å. In the second 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 2.87–2.96 Å. There are two shorter (3.24 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the third 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 2.89–3.04 Å. The Y–Ga bond length is 3.23 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.