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Lithium-Rich Rock Salt Type Sulfides-Selenides

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Lithium-Rich Rock Salt Type Sulfides-Selenides ( lithium-rich-rock-salt-type-sulfides-selenides )

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Materials 2022, 15, 3037 4 of 11 Materials 2022, 15, x FOR PEER REVIEW 4 of 12 Table 1. Summary of electrochemical performances of Li2TiSexS3−x (0 ≤ x ≤ 2) materials. Composition Li2 TiSeS2 Li2 TiSe2 S Lattice Parameter a (Å) 5.1729 5.2459 1st Charge Capacity (mAh·g−1) 300 179 149 1st Discharge Capacity (mAh·g−1) 339 310 379 Average Charge Potential (V vs. Li+/Li) 2.46 2.34 2.24 Average Discharge Potential (V vs. Li+/Li) 2.23 2.06 1.98 Li2 TiS3 5.0831 Figure 1. (a)/XRD patterns of Li2TiSexS3−x (0 ≤ x ≤ 2) materials—(b)/Simulated XRD patterns of Li2Ti- Figure 1. (a)/XRD patterns of Li2TiSexS3−x (0 ≤ x ≤ 2) materials—(b)/Simulated XRD patterns SexS3−x powders and (c)/experimental and simulated peak intensity ratio of (311) and (222) planes, of Li2TiSexS3−x powders and (c)/experimental and simulated peak intensity ratio of (311) and I(311)/I(222) for Li2TiS3, Li2TiSeS2, and Li2TiSe2S powders—(d–f)/XRD pattern of Li2TiSexS3−x (0 ≤ x ≤ 2) (222) planes, I(311)/I(222) for Li2TiS3, Li2TiSeS2, and Li2TiSe2S powders—(d–f)/XRD pattern of Rietveld refinement in the Fullprof program. Brackets with asterisk indicate the zone where the Li2TiSexS3−x (0 ≤ x ≤ 2) Rietveld refinement in the Fullprof program. Brackets with asterisk indicate protective Kapton® foil signal prevented the refinement from being carried out. the zone where the protective Kapton® foil signal prevented the refinement from being carried out. With our original synthesis process (wet mechanochemistry), Li2TiS3 was success- fully prepared as a disordered rocksalt phase. Selenium substituted samples showed a similar peak profile as Li2TiS3, indicating that Li2TiSexS3−x compositions were also prepared in disordered rocksalt phase. At first observation, the diffraction peaks of Li2TiSeS2 and Li2TiSe2S patterns shifted to small 2Ѳ angles, indicating that the lattice parameters expanded with selenium substi- tution. This behavior was expected, as Se2− is bigger than S2−. The lattice parameters of Li2TiSexS3−x powders were refined with Rietveld refinement in the Fullprof program [31].

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