Investigation of the Li solubility in the intermediate phase Li 17 Sn 4 relevant to understanding lithiation mechanisms in Sn-based anode materials

Reichmann, Thomas L.; Gebert, Christoph; Cupid, Damian M.

doi:10.1016/j.jallcom.2017.04.232

Cited by 3 publications

(3 citation statements)

References 33 publications

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Section: Introductionmentioning

confidence: 99%

“…This compound exhibits poor metallic behavior and might be understood in a simple ionic picture according to (Li + ) 17 [Sn 4– ] 4 ·e – based on band structure and electron localization function calculations . Difficulties in determining the composition and inconsistencies in occupations of crystallographic Li positions from different investigations might be related to a significant homogeneity range of this phase spanning from Li 17 Sn 4 to Li 17.42 Sn 4 (= “Li 21.8 Sn 5 ”) …”

Section: Introductionmentioning

confidence: 99%

“…21 Difficulties in determining the composition and inconsistencies in occupations of crystallographic Li positions from different investigations might be related to a significant homogeneity range of this phase spanning from Li 17 Sn 4 to Li 17.42 Sn 4 (= "Li 21.8 Sn 5 "). 22 Figure 1a summarizes the Li−Sn chronology, and Figure 1b emphasizes the Li concentration of the verified phases. Phase diagrams including Li 17 Sn 4 , Li 7 Sn 2 , Li 13 Sn 5 , Li 5 Sn 2 , Li 7 Sn 3 , LiSn, Li 2 Sn 5 , and Li 8 Sn 3 can be found in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

et al. 2022

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From reaction of excess lithium with tin, we isolate well-crystallized Li 5 Sn and solve the crystal structure from single-crystal X-ray diffraction data. The orthorhombic structure (space group Cmcm ) features the same coordination polyhedra around tin and lithium as previously predicted by electronic structure calculations for this composition, however differently arranged. An extensive ab initio analysis, including thermodynamic integration using Langevin dynamics in combination with a machine-learning potential (moment tensor potential), is conducted to understand the thermodynamic stability of this Cmcm Li 5 Sn structure observed in our experiments. Among the 108 Li 5 Sn structures systematically derived using the structure enumeration algorithm, including the experimental Cmcm structure and those obtained in previous ab initio studies, another new structure with the space group Immm is found to be energetically most stable at 0 K. This computationally discovered Immm structure is also found to be thermodynamically more stable than the Cmcm structure at finite temperatures, indicating that the Cmcm Li 5 Sn structure observed in our experiments is favored likely due to kinetic reasons rather than thermodynamics.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

et al. 2022

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Heat capacities and an updated thermodynamic model for the Li–Sn system

Reichmann

Cupid

2018

Phys. Chem. Chem. Phys.

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Phase-pure Li17Sn4 and Li7Sn3 intermetallic compounds were synthesized using defined heat treatment procedures in specially designed Ta crucibles. The products were characterized by inductively coupled plasma optical emission spectroscopy (ICP-OES) and powder X-ray diffraction (powder-XRD) techniques to determine their composition and phase purity. The heat capacities of the synthesized compounds were measured via the step method in sealed Ta crucibles using a Setaram C80 Tian-Calvet calorimeter. The experimentally determined heat capacities were then used to develop restricted Maier-Kelley models for each phase and to incorporate these data into the re-optimization of an existing thermodynamic description of the Li-Sn system. The new models for the intermetallic and liquid phases result in improved agreement between the calculated and experimental heat capacity, thermodynamic, electrochemical and phase diagram data. Since the re-optimized Gibbs free energy expressions are based on reliable heat capacity data, the models can now be used to predict emf values in the Li-Sn system at a variety of operation temperatures and active material compositions.

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Multifaceted Sn–Sn bonding in the solid state. Synthesis and structural characterization of four new Ca–Li–Sn compounds

Ovchinnikov

Bobev

2019

Dalton Trans.

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Investigation of the Li solubility in the intermediate phase Li 17 Sn 4 relevant to understanding lithiation mechanisms in Sn-based anode materials

Cited by 3 publications

References 33 publications

Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Heat capacities and an updated thermodynamic model for the Li–Sn system

Multifaceted Sn–Sn bonding in the solid state. Synthesis and structural characterization of four new Ca–Li–Sn compounds

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Investigation of the Li solubility in the intermediate phase Li 17 Sn 4 relevant to understanding lithiation mechanisms in Sn-based anode materials

Cited by 3 publications

References 33 publications

Li5Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Li5Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Heat capacities and an updated thermodynamic model for the Li–Sn system

Multifaceted Sn–Sn bonding in the solid state. Synthesis and structural characterization of four new Ca–Li–Sn compounds

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Product

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Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study

Li₅Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study