Materials Data on Te2Mo2W(SeS)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1356042· OSTI ID:1356042

MoTe2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.50+ 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 Mo+4.50+ atoms. In the MoTe2 sheet, Mo+4.50+ 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 12-coordinate geometry to three equivalent Mo+4.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ 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: 1356042
• Report Number(s): mp-1025810
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-S-Se-Te-W
Te2Mo2W(SeS)2
crystal structure