The room-temperature superstructure of ZrP2O7 is orthorhombic: there are no unusual 180 degrees P-O-P bond angles.
The structure of room-temperature ZrP2O7 is shown to be orthorhombic by a combination of high-resolution synchrotron powder diffraction and single-crystal synchrotron diffraction data. Small nontwinned single crystals were obtained by synthesizing the compound using solvothermal methods at temperatures below the cubic to orthorhombic phase transition. The average P-O-P angle is 146 degrees. DFT calculations (B3LYP/AUG-cc-pVDZ) on the isolated P2O7(4-) anion yield a P-O-P angle of 153.42 degrees and indicate that the barrier to inversion is of the order 3.6 kJ mol(-1).
Birkedal
Henrik
H
Laboratory of Crystallography, Ecole Polytechnique Fédérale de Lausanne, BSP Dorigny, CH-1015 Lausanne, Switzerland. hbirkedal@chem.au.dk
Krogh Andersen
Anne Marie
AM
Arakcheeva
Alla
A
Chapuis
Gervais
G
Norby
Poul
P
Pattison
Philip
P