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

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 Ba₂In

SUBMITTER: Dervisoglu R 

PROVIDER: S-EPMC4547502 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature