Materials Data on Th6Mn23H44 by Materials Project

Abstract

Mn(Th3(MnH2)11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Th3(MnH2)11 framework. In the Th3(MnH2)11 framework, Th is bonded in a 8-coordinate geometry to sixteen H atoms. There are a spread of Th–H bond distances ranging from 2.27–2.72 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent H atoms. All Mn–H bond lengths are 1.67 Å. In the second Mn site, Mn is bonded in an octahedral geometry to six H atoms. There is four shorter (1.68 Å) and two longer (1.78 Å) Mn–H bond length. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Mn–H bond lengths are 1.80 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two equivalent Th and two Mn atoms. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent Th and three Mn atoms. In the third H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms.