Materials Data on Ce2H5 by Materials Project

Abstract

Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.