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We investigate the phase diagram of the heterostructural solid solution(InxGa1-x)2O3 both computationally, by combining cluster expansion and densityfunctional theory, and experimentally, by means of TEM measurements of pulsedlaser deposited (PLD) heteroepitaxial thin films. The shapes of the Gibbs freeenergy curves for the monoclinic, hexagonal and cubic bixbyite alloy as afunction of composition can be explained in terms of the preferred cationcoordination environments of indium and gallium. We show by atomically resolvedSTEM that the strong preference of indium for six-fold coordination results inordered monoclinic and hexagonal lattices. This ordering impacts theconfigurational entropy in the solid solution and thereby the (InxGa1-x)2O3phase diagram. The resulting phase diagram is characterized by very limitedsolubilities of gallium and indium in the monoclinic, hexagonal and cubicground state phases respectively but exhibits wide metastable ranges atrealistic growth temperatures. On the indium rich side of the phase diagram awide miscibility gap is found, which results in phase separated layers. Theexperimentally observed indium solubilities in the PLD samples are in the rangeof x=0.45 and x=0.55 for monoclinic and hexagonal single-phase films, while forphase separated films we find x=0.5 for the monoclinic phase, x=0.65-0.7 forthe hexagonal phase and x>0.9 for the cubic phase. These values are consistentwith the computed metastable ranges for each phase.

Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2O3: Impact of the cation coordination