Materials Data on Y3Ga9Cu2 by Materials Project

Abstract

Y3Cu2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two equivalent Cu and ten Ga atoms. Both Y–Cu bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.12 Å) Y–Ga bond lengths. In the second Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.22 Å) Y–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.50–2.99 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to three Y, two equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra.