The 136-atom structure of ZrP2O7 and HfP2O7 from powder diffraction data

Graham W Stinton; Matthew R Hampson; John S O Evans

doi:10.1021/ic060016b

The 136-atom structure of ZrP2O7 and HfP2O7 from powder diffraction data

Inorg Chem. 2006 May 29;45(11):4352-8. doi: 10.1021/ic060016b.

Authors

Graham W Stinton¹, Matthew R Hampson, John S O Evans

Affiliation

¹ Department of Chemistry, Science Laboratories, University of Durham, South Road, Durham, DH1 3LE, UK.

PMID: 16711683
DOI: 10.1021/ic060016b

Abstract

There has been considerable debate in the literature about the true room-temperature structure of ZrP2O7 and related materials. In this article we describe how a combination of information from solid-state 31P NMR and powder diffraction data can be used to determine the structure of this 136 unique-atom material. The structure has been solved using a combination of simulated annealing and Rietveld refinement performed simultaneously on X-ray and neutron diffraction data. Despite the close to cubic metric symmetry of the material, we show how its true orthorhombic structure (space group Pbca) can be refined to a high degree of precision.