Materials Data on TbH3 by Materials Project

Abstract

TbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.25 Å) and six longer (2.60 Å) Tb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Tb3+ atoms to form HTb6 octahedra that share corners with six equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, edges with twelve equivalent HTb6 octahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form HTb4 tetrahedra that share corners with twelve equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and faces with four equivalent HTb6 octahedra. The corner-sharing octahedral tilt angles are 55°.