Materials Data on Ta2Mn(ReSe4)2 by Materials Project

Abstract

TaReMnSe4TaSe2ReSe2 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 TaReMnSe4 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 Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. 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 distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReMnSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.64 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent MnSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Mn2+ atoms to form distorted edge-sharing SeTa3Mn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Mn2+ atoms. 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 Ta4+ atoms. In the TaSe2 sheet, Ta4+ 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 Ta4+ atoms.