Materials Data on Mn4Cu by Materials Project

Abstract

CuMn4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Cu atoms to form MnMn9Cu3 cuboctahedra that share corners with twelve MnMn9Cu3 cuboctahedra, edges with six equivalent CuMn6Cu6 cuboctahedra, edges with eighteen MnMn9Cu3 cuboctahedra, faces with six equivalent CuMn6Cu6 cuboctahedra, and faces with twelve MnMn9Cu3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.49 Å) Mn–Mn bond lengths. All Mn–Cu bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.49 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the fifth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent CuMn6Cu6 cuboctahedra, corners with nine MnMn9Cu3 cuboctahedra, edges with three equivalent CuMn6Cu6 cuboctahedra, edges with twenty-one MnMn9Cu3 cuboctahedra, and faces with eighteen MnMn9Cu3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. Cu is bonded to six equivalent Mn and six equivalent Cu atoms to form CuMn6Cu6 cuboctahedra that share corners with six MnMn12 cuboctahedra, corners with six equivalent CuMn6Cu6 cuboctahedra, edges with six equivalent CuMn6Cu6 cuboctahedra, edges with eighteen MnMn9Cu3 cuboctahedra, faces with six equivalent CuMn6Cu6 cuboctahedra, and faces with twelve equivalent MnMn9Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å.