Materials Data on Mn2AlCu3 by Materials Project

Abstract

Cu3Mn2Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Al atoms. There are three shorter (2.95 Å) and one longer (3.00 Å) Mn–Mn bond lengths. There are three shorter (2.83 Å) and six longer (2.84 Å) Mn–Cu bond lengths. All Mn–Al bond lengths are 2.83 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Al atoms to form CuMn6Al2Cu4 cuboctahedra that share corners with four equivalent AlMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Al2Cu4 cuboctahedra, edges with six equivalent CuMn6Al2Cu4 cuboctahedra, faces with six equivalent AlMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Al2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.42 Å. Both Cu–Al bond lengths are 2.43 Å. Al is bonded to six equivalent Mn and six equivalent Cu atoms to form distorted AlMn6Cu6 cuboctahedra that share corners with six equivalent AlMn6Cu6 cuboctahedra, corners with twelve equivalent CuMn6Al2Cu4 cuboctahedra, edges with six equivalent AlMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Al2Cu4 cuboctahedra.