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TaInSe2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. In1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 3.06 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ta3+ and one In1+ atom.
TaSe2TaInSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaInSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaInSe2 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.62 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+4.50+ and three equivalent In1+ atoms. In the TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.