Materials Data on Te2W3S4 by Materials Project

Abstract

WTe2(WS2)2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each WS2 sheet, W4+ 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 W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.