Materials Data on Te2MoWSeS by Materials Project

Abstract

(WTe2)2MoSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. All Te–W bond lengths are 2.72 Å.