Materials Data on Zr3Mn by Materials Project

Abstract

MnZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form distorted ZrZr8Mn4 cuboctahedra that share corners with four equivalent ZrZr8Mn4 cuboctahedra, corners with eight equivalent MnZr12 cuboctahedra, edges with twenty-four ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve ZrZr8Mn4 cuboctahedra. All Zr–Mn bond lengths are 3.05 Å. Mn is bonded to twelve Zr atoms to form MnZr12 cuboctahedra that share corners with four equivalent MnZr12 cuboctahedra, corners with eight equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra.