Structural, Electronic, and Optical Properties of BiOX1-xYx (X, Y = F, Cl, Br, and I) Solid Solutions from DFT Calculations.

In contrast to the above situation, for the BiOF 1− x I x solid solutions, the F–Bi 1 (~2.699–3.057 Å), I–Bi 1 (~3.249–3.337 Å), F–Bi 2 (~2.767–6.288 Å), and I–Bi 2 (~2.981–4.939 Å) bond lengths are in a relative large range, and these variations do not follow a definite trend with increasing x .

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