Materials Data on CeHfO14 by Materials Project
CeHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded to sixteen O atoms to form CeO16 tetrahedra that share corners with four equivalent CeO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.31 Å) and twelve longer (2.89 Å) Ce–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent CeO16 tetrahedra. All Hf–O bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ce, one Hf, and four equivalent O atoms. There is two shorter (1.83 Å) and two longer (2.02 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Ce atoms.