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VOPO4·H2O: a stacking faults structure studied by X-ray powder diffraction and DFT-D calculations
Romain Gautier1, Nathalie Audebrand, Eric Furet
1Sciences Chimiques de Rennes, UMR 6226 CNRS, Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes Cedex 7, France.
Inorganic Chemistry
|April 23, 2011
Summary
The dehydration of VOPO(4)·2H(2)O yields an intermediate phase, VOPO(4)·H(2)O. X-ray diffraction and DFT calculations reveal stacking faults in its layered structure, impacting crystal organization.
Area of Science:
- Materials Science
- Crystallography
- Computational Chemistry
Background:
- Vanadyl phosphate dihydrate (VOPO(4)·2H(2)O) undergoes dehydration.
- Understanding the intermediate phase (VOPO(4)·H(2)O) is crucial for materials processing.
Purpose of the Study:
- To stabilize and characterize the intermediate phase VOPO(4)·H(2)O.
- To investigate the structural imperfections, specifically stacking faults, in VOPO(4)·H(2)O.
- To correlate structural findings with the dehydration process.
Main Methods:
- X-ray powder diffraction (XRD) for structural analysis of VOPO(4)·H(2)O.
- Density Functional Theory (DFT) calculations with dispersion corrections to model stacking faults.
- DIFFaX+ simulations to interpret XRD patterns based on theoretical findings.
Main Results:
- The intermediate phase VOPO(4)·H(2)O was successfully stabilized and studied via XRD.
- XRD data suggested a tetragonal cell but indicated significant line broadening due to structural disorder.
- DFT calculations and DIFFaX+ simulations confirmed the presence and characterized the nature of stacking faults in the layered structure.
Conclusions:
- The dehydration of VOPO(4)·2H(2)O leads to a structurally imperfect intermediate phase, VOPO(4)·H(2)O.
- Stacking faults are a key feature influencing the crystal structure and diffraction patterns of VOPO(4)·H(2)O.
- Combined experimental and computational methods are effective for elucidating complex structural phenomena in layered materials.
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