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Free keywords:
Vanadium; Phosphate; Crystal structure; Powder diffraction; Ab initio structure determination; Rigid body constraints
24, SFB: V-oxides: clusters and catalysts; preparation and internal structure
Abstract:
The crystal structure of ε-VOPO4 was determined in the space group Cc from X-ray powder diffraction data using a rigid body approach. The resulting structure is compared to a recently published, slightly different structure model (space group P21/n) using Rietveld refinement. It was found that the new Cc model consistently yields a better fit to the observed data and exhibits a less distorted, more stable geometry. The crystal structure of ε-VOPO4 is discussed in comparison to β-VOPO4, monoclinic VPO4*H2O, and other related structures.
