Materials Data on Ta3SBr7 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205347· OSTI ID:1205347

Ta3SBr7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3SBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. In the second Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. S2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ta3+ 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: 1205347
• Report Number(s): mp-31015
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-S-Ta
Ta3SBr7
crystal structure