Materials Data on Te2Mo3WS6 by Materials Project

Abstract

WTe2(MoS2)3 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three MoS2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.67+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.