Materials Data on Y3GaCo3 by Materials Project

Abstract

Y3Co3Ga crystallizes in the orthorhombic Cmcm 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 seven Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.03 Å. Both Y–Ga bond lengths are 3.22 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 2.86–2.96 Å. There are one shorter (3.19 Å) and two longer (3.22 Å) Y–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.29 Å. 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 2.54 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of corner, edge, and face-sharing GaY8Co4 cuboctahedra.