Materials Data on Ta2Cu(ReSe4)2 by Materials Project
TaReCuSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCuSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReCuSe4 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.51 Å) and three longer (2.66 Å) Re–Se bond lengths. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CuSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.67 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta+4.50+ and three equivalent Cu1+ atoms to form distorted SeTa3Cu3 pentagonal pyramids that share corners with three equivalent SeCu3Re3 pentagonal pyramids and edges with nine SeTa3Cu3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCu3Re3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ 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.