The 136-atom structure of ZrP2O7 and HfP2O7 from powder diffraction data |
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Authors: | Stinton Graham W Hampson Matthew R Evans John S O |
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Affiliation: | Department of Chemistry, Science Laboratories, University of Durham, South Road, Durham, DH1 3LE, UK. |
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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. |
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