Materials Data on Ta4MoS10 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740884· OSTI ID:1740884

Ta4MoS10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoS10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.50 Å) Ta–S bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Ta–S bond lengths. In the third Ta+4.50+ site, Ta+4.50+ 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 fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Ta–S bond lengths. Mo2+ 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 TaS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ 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: 1740884
• Report Number(s): mp-1218028
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-S-Ta
Ta4MoS10
crystal structure