Fig. 1: The transformation of the crystal structure of ZrS3 into ZrS2.

The schematic process of the transformation of monoclinic ZrS3 (ICCD PDF no. 30-1498) into hexagonal ZrS2 (ICCD PDF no. 11-0679) from the [010] (a–c) and [001] (d–f) views. a, d Crystal structure of monolayer ZrS3 with a boundary of 1 x 3 x 1 from the [010] and [001] views, respectively. b, e Crystal structure of monolayer ZrS3 after desulfuration of S22− ions from a and d, respectively. c, f Crystal structure of monolayer ZrS2 with a boundary of 1 x 3 x 1 from the [010] and [001] views, respectively.