Materials Data on Ta4AgS8 by Materials Project

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

DOI:https://doi.org/10.17188/1283372· OSTI ID:1283372

Ta4AgS8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ 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: 1283372
• Report Number(s): mp-677597
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-S-Ta
Ta4AgS8
crystal structure