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

ABSTRACT: From reaction of excess lithium with tin, we isolate well-crystallized Li₅Sn 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 Li₅Sn structure observed in our experiments. Among the 108 Li₅Sn structures systematically derived using the structure enumeration al

SUBMITTER: Stelzer RU 

PROVIDER: S-EPMC9052764 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature