Materials Data on YMg2Cu9 by Materials Project

Abstract

Mg2YCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are nine shorter (2.90 Å) and three longer (2.94 Å) Mg–Cu bond lengths. Y is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Y–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Y, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuY2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuY2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuY2Mg3Cu7 cuboctahedra.