Materials Data on Th(TiH3)2 by Materials Project

Abstract

ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.