Materials Data on ThMn2 by Materials Project

Abstract

ThMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve Mn atoms. There are one shorter (3.20 Å) and three longer (3.25 Å) Th–Th bond lengths. There are a spread of Th–Mn bond distances ranging from 3.08–3.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Th and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Th and six Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Mn–Mn bond lengths.