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The crystal structures of superconducting LaO1-xFxBiS2 (x ~ 0.23, 0.46) weredetermined by single-crystal X-ray diffraction analysis. Their space group wasP4/nmm. Distortion of the Bi-S plane changed when the F content was increasedfrom 0.23 to 0.46, and a nearly flat Bi-S plane was formed at x ~ 0.46.Computational calculations supported this effect of F doping on distortion ofBi-S plane. LaO1-xFxBiS2 with higher F contents were computationally predictedto be thermodynamically more unstable under ambient pressure. We discussed thebonding, conductivities, and synthetic routes of LaO1-xFxBiS2.

Crystal structures of LaO1-xFxBiS2 (x~0.23, 0.46): effect of F doping on distortion of Bi-S plane