Materials Data on MgCu3 by Materials Project

Abstract

MgCu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cu atoms to form MgCu12 cuboctahedra that share corners with four equivalent MgCu12 cuboctahedra, corners with eight equivalent CuMg4Cu8 cuboctahedra, edges with eight equivalent MgCu12 cuboctahedra, edges with sixteen equivalent CuMg4Cu8 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with fourteen CuMg4Cu8 cuboctahedra. There are four shorter (2.64 Å) and eight longer (2.67 Å) Mg–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Mg and eight equivalent Cu atoms to form distorted CuMg4Cu8 cuboctahedra that share corners with four equivalent CuMg4Cu8 cuboctahedra, corners with eight equivalent MgCu12 cuboctahedra, edges with twenty-four CuMg4Cu8 cuboctahedra, faces with six equivalent MgCu12 cuboctahedra, and faces with twelve CuMg4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to four equivalent Mg and eight Cu atoms to form distorted CuMg4Cu8 cuboctahedra that share corners with twelve equivalent CuMg4Cu8 cuboctahedra, edges with eight equivalent MgCu12 cuboctahedra, edges with sixteen CuMg4Cu8 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with fourteen CuMg4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å.