Combined computational and experimental investigation of the La₂CuO_4-x S _x (0 ≤ x ≤ 4) quaternary system.

ABSTRACT: The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined computational and experimental methodology to tackle this problem, in which in situ X-ray diffraction measurements monitor solid-state reactions and deduce reaction pathways, while theoretical computations rationalize reaction energetics. The method has been applied to the La₂CuO_4-x S _x (0 ≤ x ≤ 4) quaternary system, following an earlier prediction that enhanced superconductivity could be found in these new lanthanum copper(II) oxysulfide compounds. In situ diffraction measurements show that reactants containing Cu(II) and S(2-) ions undergo redox reactions,

SUBMITTER: He H 

PROVIDER: S-EPMC6077747 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature