Materials Data on MnZn3 by Materials Project

Abstract

MnZn3 crystallizes in the hexagonal P-6m2 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 twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve equivalent ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Zn bond lengths are 2.64 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MnMn6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with eighteen equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.