Materials Data on ZrTiS4 by Materials Project
ZrS2TiS2 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction and one ZrS2 sheet oriented in the (0, 0, 1) direction. In the TiS2 sheet, Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the ZrS2 sheet, Zr4+ is bonded to six equivalent S2- atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.56 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.
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