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@ARTICLE{Giarola:834096,
author = {Giarola, Marco and Sanson, Andrea and Tietz, Frank and
Pristat, Sylke and Dashjav, Enkhtsetseg and Rettenwander,
Daniel and Redhammer, G?nther J. and Mariotto, Gino},
title = {{S}tructure and {V}ibrational {D}ynamics of
{NASICON}-{T}ype {L}i{T}i2({PO}4)3},
journal = {The journal of physical chemistry / C},
volume = {121},
number = {7},
issn = {1932-7455},
address = {Washington, DC},
publisher = {Soc.},
reportid = {FZJ-2017-04097},
pages = {3697 - 3706},
year = {2017},
abstract = {Small single crystals of NASICON-type LiTi2(PO4)3 of high
quality were grown by means of long-term annealing of
polycrystalline specimens synthesized using conventional
solid state reaction. A thorough study of their structural
properties and vibrational dynamics was carried out by means
of an integrated experimental and theoretical approach. A
single-crystal X-ray diffraction analysis at room
temperature allowed us to determine the precise crystal
structure and the anisotropic displacement parameters of all
atoms. In addition, all the 25 independent components of the
polarizability tensor, expected on the basis of the group
theory for the LiTi2(PO4)3 crystal, were observed using
polarized Raman spectroscopy in backscattering geometry on a
microcrystal, properly oriented by a micromanipulator. Thus,
all the expected Raman modes have been unambiguously
identified by determining both their wavenumber and symmetry
throughout an accurate analysis of the spectral profiles
observed in the different polarization configurations.
Finally, these experimental findings were fully corroborated
by the results of first-principles calculations performed to
determine Raman and infrared vibrational modes.},
cin = {IEK-1 / IEK-12},
ddc = {540},
cid = {I:(DE-Juel1)IEK-1-20101013 / I:(DE-Juel1)IEK-12-20141217},
pnm = {131 - Electrochemical Storage (POF3-131)},
pid = {G:(DE-HGF)POF3-131},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000394924800004},
doi = {10.1021/acs.jpcc.6b11067},
url = {https://juser.fz-juelich.de/record/834096},
}