Materials Data on Y(InCu)6 by Materials Project

Abstract

YCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded to twelve Cu and eight In atoms to form distorted YIn8Cu12 hexagonal bipyramids that share corners with eight equivalent YIn8Cu12 hexagonal bipyramids, faces with sixteen equivalent CuY2In6Cu4 cuboctahedra, and faces with two equivalent YIn8Cu12 hexagonal bipyramids. There are eight shorter (3.52 Å) and four longer (3.53 Å) Y–Cu bond lengths. There are a spread of Y–In bond distances ranging from 3.08–3.24 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Y, four Cu, and six In atoms to form distorted CuY2In6Cu4 cuboctahedra that share corners with ten equivalent CuY2In6Cu4 cuboctahedra, edges with four equivalent CuY2In6Cu4 cuboctahedra, faces with six equivalent CuY2In6Cu4 cuboctahedra, and faces with four equivalent YIn8Cu12 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.74 Å) and four longer (2.80 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.74–2.92 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and one In atom. The In–In bond length is 2.96 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Y and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Y and six Cu atoms.