Materials Data on TaTl(CuS2)2 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316353· OSTI ID:1316353

TaTl(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, two Cu1+, and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, one Cu1+, and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, three Cu1+, and one Tl1+ atom.

• 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: 1316353
• Report Number(s): mp-9815
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Ta-Tl
TaTl(CuS2)2
crystal structure