Materials Data on TeMo2S3 by Materials Project

Abstract

MoTe2(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 MoTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ 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 Mo4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Mo–Te bond lengths are 2.70 Å. Te2- is bonded to three equivalent Mo4+ atoms to form a mixture of distorted corner and face-sharing TeMo3 cuboctahedra.