Materials Data on Ce4H11 by Materials Project
Ce4H11 crystallizes in the tetragonal I4/mmm 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 twelve H atoms. There are a spread of Ce–H bond distances ranging from 2.33–2.72 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to thirteen H atoms. There are a spread of Ce–H bond distances ranging from 2.36–2.73 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with nine HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with three HCe6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with six equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with eight HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third 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 eight equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.