Materials Data on YGa3Cu by Materials Project

Abstract

YCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Y–Cu bond lengths are 3.38 Å. There are eight shorter (3.14 Å) and four longer (3.38 Å) Y–Ga bond lengths. Cu is bonded to four equivalent Y and eight Ga atoms to form distorted CuY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuY4Ga8 cuboctahedra, edges with two equivalent GaY4Ga4Cu4 cuboctahedra, faces with four equivalent CuY4Ga8 cuboctahedra, and faces with four equivalent GaY4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.89 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share corners with four equivalent CuY4Ga8 cuboctahedra, corners with twelve equivalent GaY4Ga4Cu4 cuboctahedra, edges with two equivalent CuY4Ga8 cuboctahedra, faces with four equivalent CuY4Ga8 cuboctahedra, and faces with four equivalent GaY4Ga4Cu4 cuboctahedra.