Materials Data on Ta3MoS8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709347· OSTI ID:1709347

TaMoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction and two TaS2 sheets oriented in the (1, 0, 0) direction. In each TaMoS4 sheet, Ta+4.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. There are two shorter (2.44 Å) and four longer (2.45 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.33+ and two equivalent Mo3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In each TaS2 sheet, there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ 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: 1709347
• Report Number(s): mp-1218033
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-S-Ta
Ta3MoS8
crystal structure