Under reducing
conditions, SrTiO3
perovskite can exchange up to 20% of its O2‑ ions for H-
(hydride), greatly influencing its material properties. This not only
presents
intriguing possibilities for material design, but also for hydrogen
sequestration in the deep earth, where perovskite-structured minerals
are
abundant. However, uncertainties remain surrounding hydride
incorporation in
SrTiO3, including details of the hydride structural state,
and how
hydride interacts with the broader defect chemistry of SrTiO3.
Additionally, experimental studies of hydride in SrTiO3 and
other
perovskites may face analytical limitations. The most common methods
for
characterizing hydride, namely 1H NMR, may not be suitable
in all
experimental contexts, including materials with relatively low hydride
concentrations and in situ high-pressure, high-temperature
experiments.
Here, we present an investigation of hydride in single crystals of SrTiO3
focused on detailed spectroscopic measurements. Through a combination
of
density functional theory (DFT)-assisted Fourier transform infrared
(FTIR)
spectroscopy and UV-vis spectroscopy, we observe structural hydride and
its effects
on the electronic transitions in SrTiO3. These results are
compared
directly against 1H NMR. We find that, although hydride is
sometimes
difficult to identify via FTIR, infrared spectroscopy is significantly
more
sensitive to hydride than 1H NMR. We find that DFT makes
accurate
predictions about the spectroscopic behavior of hydride in SrTiO3,
pointing to the value of ab initio techniques in future
studies.