Materials Data on TeMo2Se2S by Materials Project
MoTe2(MoSe2)2MoS2 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; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one MoTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.