Materials Data on HfMn2 by Materials Project

Abstract

HfMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve Mn atoms. There are three shorter (3.01 Å) and one longer (3.04 Å) Hf–Hf bond lengths. There are a spread of Hf–Mn bond distances ranging from 2.87–2.91 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Hf and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.50 Å. In the second Mn site, Mn is bonded to six equivalent Hf and six Mn atoms to form a mixture of corner, edge, and face-sharing MnHf6Mn6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.51 Å) Mn–Mn bond lengths.