Materials Data on Mo3W(SeS)4 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1405566· OSTI ID:1405566

WSe2MoSe2(MoS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.67+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1405566
• Report Number(s): mp-1027409
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-S-Se-W
Mo3W(SeS)4
crystal structure