Materials Data on MnZn3 by Materials Project

Abstract

MnZn3 is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Zn atoms to form MnMn6Zn6 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve equivalent ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Mn–Mn bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Mn–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with twelve equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve ZnMn3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.72–2.82 Å. In the second Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, and faces with eighteen ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Zn–Zn bond lengths.