Materials Data on PrHfO14 by Materials Project
PrHfO14 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to sixteen O atoms to form PrO16 tetrahedra that share corners with four equivalent PrO16 tetrahedra and faces with four equivalent HfO12 cuboctahedra. There are four shorter (2.34 Å) and twelve longer (2.92 Å) Pr–O bond lengths. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share faces with four equivalent PrO16 tetrahedra. All Hf–O bond lengths are 2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Pr, one Hf, and four equivalent O atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) O–O bond length. In the second O site, O is bonded in a linear geometry to two equivalent Pr atoms.