Joint Experimental and Computational (17)O and (1)H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

Chemistry of Materials : a Publication of the American Chemical Society
Rıza DervişoğluClare P Grey

Abstract

A structural characterization of the hydrated form of the brownmillerite-type phase Ba2In2O5, Ba2In2O4(OH)2, is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H2O fill the inherent O vacancies of the brownmillerite structure, one of the water protons remains in the same layer (O3) while the second proton is located in the neighboring layer (O2) in sites with partial occupancies, as previously demonstrated by Jayaraman et al. (Solid State Ionics2004, 170, 25-32) using X-ray and neutron studies. Calculations of possible proton arrangements within the partially occupied layer of Ba2In2O4(OH)2 yield a set of low energy structures; GIPAW NMR calculations on these configurations yield (1)H and (17)O chemical shifts and peak intensity ratios, which are then used to help assign the experimental MAS NMR spectra. Three distinct (1)H resonances in a 2:1:1 ratio are obtained experimentally, the most intense resonance being assigned to the proton in the O3 layer. The two weaker signals are due to O2 layer protons, one set hydrogen bonding to the O3 layer and the other hydrogen bonding alternately toward the O3 and O1 layers. (1)H magn...Continue Reading

References

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Jan 9, 2003·Journal of the American Chemical Society·Mickael ProfetaChris J Pickard
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Oct 30, 2010·Physical Chemistry Chemical Physics : PCCP·Martin R MitchellSharon E Ashbrook
Sep 16, 2011·Journal of the American Chemical Society·Frédéric BlancClare P Grey
May 5, 2012·Journal of the American Chemical Society·Hua HuoClare P Grey
Jun 30, 2012·Journal of Magnetic Resonance·Smita Odedra, Stephen Wimperis
Jan 3, 2014·Physical Chemistry Chemical Physics : PCCP·Rıza DervişoğluClare P Grey

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Citations

Aug 20, 2016·Journal of the American Chemical Society·David M HalatClare P Grey
Apr 28, 2016·Chemical Communications : Chem Comm·Sharon E Ashbrook, David McKay
Jan 13, 2018·Annual Review of Analytical Chemistry·Sharon E AshbrookKaren E Johnston
Jan 26, 2018·Physical Chemistry Chemical Physics : PCCP·Lucienne BuannicClare P Grey
Dec 7, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Sérgio R TavaresAlexandre A Leitão
Jun 1, 2016·Chemical Science·Po-Hsiu ChienYan-Yan Hu

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Methods Mentioned

BETA
neutron powder diffraction
X-ray
neutron diffraction
NMR
electron
inelastic neutron scattering

Software Mentioned

VESTA
SIMPSON
MATLAB
GIPAW
CrystalMaker
SPINAL64
TopSpin
CASTEP
MatNMR

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