Materials Data on Te2MoW3(SeS2)2 by Materials Project

Abstract

MoTe2WSe2(WS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; two WS2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.70 Å. Te2- is bonded in a 9-coordinate geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.