Materials Data on Tb2S3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282362· OSTI ID:1282362

Tb2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.14 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.76–2.97 Å. In the third Tb3+ site, Tb3+ is bonded to eight S2- atoms to form distorted edge-sharing TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.78–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing STb5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing STb5 square pyramids.

• 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: 1282362
• Report Number(s): mp-673644
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Tb
Tb2S3
crystal structure