Materials Data on Ta4MoS8 by Materials Project

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

DOI:https://doi.org/10.17188/1663726· OSTI ID:1663726

Ta2MoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2MoS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2MoS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent MoS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one MoS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.49 Å) Ta–S bond lengths. Mo2+ is bonded to six equivalent S2- atoms to form MoS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent MoS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Mo2+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.48 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ 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: 1663726
• Report Number(s): mp-1218051
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-S-Ta
Ta4MoS8
crystal structure