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<p>Lithium stannate (Li2SnO3) is currently being considered as a material for electrode and electrode
coating applications in Li-ion batteries. The intrinsic defect formation and Li-ion transport
properties of Li2SnO3 doped with divalent and trivalent transition metal dopants (Mn, Fe, Co and
Ni) are explored in this work using atomistic simulations. Defect formation simulations reveal that
all divalent dopants occupy the Li site with charge compensation through Li vacancies. For
trivalent doping, occupation of the Sn site is energetically preferred with charge compensation
from Li interstitials. Molecular dynamics simulations reveal that divalent and trivalent dopants
increase Li-ion diffusion and reduce its activation energy compared with the undoped system. We
show that Li2SnO3 with Li excess or deficiency as a result of doping has improved lithium transport
properties. This study highlights the substantial improvement in Li-ion diffusion of Li2SnO3 for
both current commercial and next-generation Li-ion battery technologies that can be achieved
through transition-metal doping.
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Separating bulk from grain boundary Li ion conductivity in the sol–gel prepared solid electrolyte Li1.5Al0.5Ti1.5(PO4)3