Inorganic Chemistry
Article
(
16) Shannon, R. D. Revised effective ionic radii and systematic
AUTHOR INFORMATION
ORCID
Author Contributions
All authors have given approval to the final version of the
■
*
studies of interatomic distances in halides and chalcogenides. Acta
Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 1976,
3
2, 751−767.
(17) Lu, Z.; Ciucci, F. Anti-perovskite cathodes for lithium batteries.
J. Mater. Chem. A 2018, 6, 5185−5192.
(18) Emly, A.; Kioupakis, E.; van der Ven, A. Phase stability and
transport mechanisms in antiperovskite Li OCl and Li OBr
3
3
superionic conductors. Chem. Mater. 2013, 25, 4663−4670.
́
(19) Mouta, R.; Melo, M. A. B.; Diniz, E. M.; Paschoal, C. W. A.
Concentration of charge carriers, migration, and stability in Li OCl
3
solid electrolytes. Chem. Mater. 2014, 26, 7137−7144.
(20) Lu, Z.; Chen, C.; Baiyee, Z. M.; Chen, X.; Niu, C.; Ciucci, F.
manuscript.
Notes
Defect chemistry and lithium transport in Li OCl anti-perovskite
superionic conductors. Phys. Chem. Chem. Phys. 2015, 17, 32547−
32555.
3
The authors declare no competing financial interest.
+
(21) Stegmaier, S.; Voss, J.; Reuter, K.; Luntz, A. C. Li Defects in a
solid-state Li ion battery: theoretical insights with a Li OCl
ACKNOWLEDGMENTS
We thank Gudrun Auffermann for elemental analyses and
3
■
electrolyte. Chem. Mater. 2017, 29, 4330−4340.
(
22) Tarascon, J. M.; Guyomard, D. The Li Mn O /C rocking-
1+x 2 4
Steffen Hu
̈
ckmann for powder X-ray diffraction measurements.
chair system: A review. Electrochim. Acta 1993, 38, 1221−1231.
23) Nitta, N.; Wu, F.; Lee, J. T.; Yushin, G. Li-ion battery materials:
Present and future. Mater. Today 2015, 18, 252−264.
Liu Hao Tjeng and Juri Grin are acknowledged for their
support and help. This work was supported by the German
Science Foundation through Projects VA 831/4-1 and SFB
(
1
143.
REFERENCES
■
(
1) Chu, S.; Cui, Y.; Liu, N. The path towards sustainable energy.
Nat. Mater. 2017, 16, 16−22.
2) Grey, C. P.; Tarascon, J. M. Sustainability and in situ monitoring
in battery development. Nat. Mater. 2017, 16, 45−56.
3) Padhi, A. K.; Najundaswamy, K. S.; Goodenough, J. B. Phospho-
(
(
olivines as positive-electrode materials for rechargeable lithium
batteries. J. Electrochem. Soc. 1997, 144, 1188−1194.
(
4) Mizushima, K.; Jones, P. C.; Wiseman, P. J.; Goodenough, J. B.
Li CoO (0<x ≤ 1): A new cathode material for batteries of high
x
2
energy density. Mater. Res. Bull. 1980, 15, 783−789.
5) Armstrong, A. R.; Bruce, P. G. Synthesis of layered LiMnO as
(
2
an electrode for rechargeable lithium batteries. Nature 1996, 381,
99−500.
6) Ebner, W.; Fouchard, D.; Xie, L. The LiNiO /carbon lithium-ion
4
(
2
battery. Solid State Ionics 1994, 69, 238−256.
7) Thackeray, M. M.; David, W. I. F.; Bruce, P. G.; Goodenough, J.
B. Lithium insertion into manganese spinels. Mater. Res. Bull. 1983,
8, 461−472.
8) Xing, L. Y.; Hu, M.; Tang, Q.; Wei, J. P.; Qin, X.; Zhou, Z.
(
1
(
Improved cyclic performances of LiCoPO /C cathode materials for
4
high-cell-potential lithium-ion batteries with thiophene as an
electrolyte additive. Electrochim. Acta 2012, 59, 172−178.
(
9) Guilmard, M.; Croguennec, L.; Delmas, C. Thermal stability of
lithium nickel oxide derivatives. Part II: Li Ni0.70Co0.15Al0.15O and
x
2
Li Ni0.90Mn0.10O (x = 0.50 and 0.30). Comparison with Li Ni1.02O2
x
2
x
and Li Ni0.89Al0.16O . Chem. Mater. 2003, 15, 4484−4493.
x
2
(
10) Belharouak, I.; Sun, Y. − K.; Liu, J.; Amine, K. Li-
(
Ni Co Mn )O as a suitable cathode for high power
1
/3
1/3
1/3
2
applications. J. Power Sources 2003, 123, 247−252.
12) Valldor, M.; Wright, T.; Fitch, A.; Prots, Yu. Metal vacancy
(
ordering in an antiperovskite resulting in two modifications of
Fe SeO. Angew. Chem., Int. Ed. 2016, 55, 9380−9383.
2
(
13) Lai, K. T.; Antonyshyn, I.; Prots, Yu.; Valldor, M. Anti-
perovskite Li-battery cathode materials. J. Am. Chem. Soc. 2017, 139,
645−9649.
14) Petrícek, V.; Dusek, M.; Palatinus, L. Crystallographic
̌ ̌ ̌
9
(
computing system JANA2006: general features. Z. Kristallogr. -
Cryst. Mater. 2014, 229, 345−352.
(
15) Goldschmidt, V. M. Die Gesetze der Krystallochemie.
Naturwissenschaften 1926, 14, 477−485.
D
Inorg. Chem. XXXX, XXX, XXX−XXX