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American Chemical Society, Inorganic Chemistry, 11(45), p. 4346-4351, 2006

DOI: 10.1021/ic0600174

Wiley-VCH Verlag, ChemInform, 33(37), 2006

DOI: 10.1002/chin.200633002

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The Room-Temperature Superstructure of ZrP2O7Is Orthorhombic:  There Are No Unusual 180° P−O−P Bond Angles

Journal article published in 2006 by Henrik Birkedal ORCID, Anne Marie Krogh Andersen, Alla Arakcheeva, Gervais Chapuis, Poul Norby, Philip Pattison
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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).