Materials Data on Te3Mo2Se by Materials Project

Dataset · Thu May 25 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1406084· OSTI ID:1406084

(MoTe2)3MoSe2 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 and three MoTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo4+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 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. All Te–Mo bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.73 Å.

• 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: 1406084
• Report Number(s): mp-1030721
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Se-Te
Te3Mo2Se
crystal structure