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

Stinton, G.W.; Hampson, M.R.; Evans, J.S.O.

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.

Citation

Stinton, G., Hampson, M., & Evans, J. (2006). The 136-atom structure of ZrP2O7 and HfP2O7 from powder diffraction data. Inorganic Chemistry, 45(11), 4352-4358. https://doi.org/10.1021/ic060016b

• Journal Article Type: Article
• Publication Date: 2006
• Journal: Inorganic Chemistry
• Print ISSN: 0020-1669
• Electronic ISSN: 1520-510X
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 45
• Issue: 11
• Pages: 4352-4358
• DOI: https://doi.org/10.1021/ic060016b