Materials Data on ZrMn2 by Materials Project

Abstract

ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.