Materials Data on Th6Mn23 by Materials Project

Abstract

Th6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.93–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form distorted MnTh3Mn9 cuboctahedra that share corners with twelve MnTh3Mn9 cuboctahedra and faces with twelve MnTh4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.68 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to four equivalent Th and eight Mn atoms to form a mixture of corner and face-sharing MnTh4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.69 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Th and ten Mn atoms. All Mn–Mn bond lengths are 2.86 Å.