Materials Data on YbH2 by Materials Project

Abstract

YbH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Yb2+ atoms to form HYb6 octahedra that share corners with twelve equivalent HYb6 octahedra, corners with twelve equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb6 octahedra, faces with two equivalent HYb6 octahedra, and faces with six equivalent HYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent HYb6 octahedra, corners with eight equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb5 trigonal bipyramids, and faces with six equivalent HYb6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°.