Materials Data on YbH3 by Materials Project

Abstract

YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.26 Å) and six longer (2.60 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb3+ atoms to form HYb4 tetrahedra that share corners with twelve equivalent HYb6 octahedra, corners with sixteen equivalent HYb4 tetrahedra, edges with six equivalent HYb4 tetrahedra, and faces with four equivalent HYb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Yb3+ atoms to form HYb6 octahedra that share corners with six equivalent HYb6 octahedra, corners with twenty-four equivalent HYb4 tetrahedra, edges with twelve equivalent HYb6 octahedra, and faces with eight equivalent HYb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.