Materials Data on Te4Mo2WSe2 by Materials Project

Abstract

(MoTe2)2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In each MoTe2 sheet, Mo+4.50+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.50+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. All Te–Mo bond lengths are 2.72 Å. In the WSe2 sheet, W3+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.