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ZrTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrTe2 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Te2- atoms to form edge-sharing ZrTe6 octahedra. All Zr–Te bond lengths are 2.92 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
ZrTe2TaTe2 is trigonal omega-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (0, 0, 1) direction and one ZrTe2 sheet oriented in the (0, 0, 1) direction. In the TaTe2 sheet, Ta5+ is bonded to six equivalent Te2- atoms to form edge-sharing TaTe6 octahedra. All Ta–Te bond lengths are 2.83 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the ZrTe2 sheet, Zr3+ is bonded to six equivalent Te2- atoms to form edge-sharing ZrTe6 octahedra. All Zr–Te bond lengths are 2.90 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr3+ atoms.