Recently, a new family of lithium-rich antiperovskites, Li(3)OA (A =
halogen), which presents superionic conductivity, emerged as a promising
both safe and commercially applicable solid electrolyte for lithium ion
batteries. In this paper we employed classical atomistic quasi-static
calculations to obtain the concentration of lithium vacancies and
interstitials for stoichiometric samples of Li3OCl. The obtained
concentrations as well as vacancy and interstitial migration energies
reinforced the assumption that vacancies are the charge carriers in both
stoichiometric and divalent metal doped samples, but raise the
possibility that the high ionic conductivity in LiCl-deficient samples
are in fact driven by interstitials, in opposition to what has been
assumed so far. The Li3OCl stability at higher temperatures was
investigated based on Gibbs energies of decomposition from 0 K up to 550
K. They are negative in the whole temperature range, which suggests that
there exists a high Gibbs energy barrier between Li3OCl and starter
materials preventing decomposition.
%0 Journal Article
%1 WOS:000347139700028
%A Mouta, Rodolpho
%A Melo, Maria Aguida B
%A Diniz, Eduardo M
%A Paschoal, Carlos William A
%C 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
%D 2014
%I AMER CHEMICAL SOC
%J CHEMISTRY OF MATERIALS
%K imported
%N 24
%P 7137-7144
%R 10.1021/cm503717e
%T Concentration of Charge Carriers, Migration, and Stability in Li3OCl
Solid Electrolytes
%V 26
%X Recently, a new family of lithium-rich antiperovskites, Li(3)OA (A =
halogen), which presents superionic conductivity, emerged as a promising
both safe and commercially applicable solid electrolyte for lithium ion
batteries. In this paper we employed classical atomistic quasi-static
calculations to obtain the concentration of lithium vacancies and
interstitials for stoichiometric samples of Li3OCl. The obtained
concentrations as well as vacancy and interstitial migration energies
reinforced the assumption that vacancies are the charge carriers in both
stoichiometric and divalent metal doped samples, but raise the
possibility that the high ionic conductivity in LiCl-deficient samples
are in fact driven by interstitials, in opposition to what has been
assumed so far. The Li3OCl stability at higher temperatures was
investigated based on Gibbs energies of decomposition from 0 K up to 550
K. They are negative in the whole temperature range, which suggests that
there exists a high Gibbs energy barrier between Li3OCl and starter
materials preventing decomposition.
@article{WOS:000347139700028,
abstract = {Recently, a new family of lithium-rich antiperovskites, Li(3)OA (A =
halogen), which presents superionic conductivity, emerged as a promising
both safe and commercially applicable solid electrolyte for lithium ion
batteries. In this paper we employed classical atomistic quasi-static
calculations to obtain the concentration of lithium vacancies and
interstitials for stoichiometric samples of Li3OCl. The obtained
concentrations as well as vacancy and interstitial migration energies
reinforced the assumption that vacancies are the charge carriers in both
stoichiometric and divalent metal doped samples, but raise the
possibility that the high ionic conductivity in LiCl-deficient samples
are in fact driven by interstitials, in opposition to what has been
assumed so far. The Li3OCl stability at higher temperatures was
investigated based on Gibbs energies of decomposition from 0 K up to 550
K. They are negative in the whole temperature range, which suggests that
there exists a high Gibbs energy barrier between Li3OCl and starter
materials preventing decomposition.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
author = {Mouta, Rodolpho and Melo, Maria Aguida B and Diniz, Eduardo M and Paschoal, Carlos William A},
biburl = {https://www.bibsonomy.org/bibtex/21d94528363a78dc52fdb1f2075e161c8/ppgfis_ufc_br},
doi = {10.1021/cm503717e},
interhash = {91f0b95d2a353a6ac8c64681feda4bf5},
intrahash = {1d94528363a78dc52fdb1f2075e161c8},
issn = {0897-4756},
journal = {CHEMISTRY OF MATERIALS},
keywords = {imported},
number = 24,
pages = {7137-7144},
publisher = {AMER CHEMICAL SOC},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Concentration of Charge Carriers, Migration, and Stability in Li3OCl
Solid Electrolytes},
tppubtype = {article},
volume = 26,
year = 2014
}