Materials Data on ThCoH4 by Materials Project

Abstract

ThCoH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to thirteen H atoms. There are a spread of Th–H bond distances ranging from 2.38–2.75 Å. Co is bonded to six H atoms to form corner-sharing CoH6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.65 Å) and two longer (1.94 Å) Co–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Th and two equivalent Co atoms to form a mixture of edge and corner-sharing HTh3Co2 trigonal bipyramids. In the second H site, H is bonded in a distorted single-bond geometry to three equivalent Th and one Co atom. In the third H site, H is bonded in a linear geometry to four equivalent Th and two equivalent Co atoms.