U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl2Au4S3 by Materials Project
Abstract
Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.36 Å. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S2- atoms. Both Au–Tl bond lengths are 3.21 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. Tl1+ is bonded in a 1-coordinate geometry to four Au1+, one Tl1+, and six S2- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–S bond distances ranging from 2.98–3.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Au1+ and four equivalent Tl1+ atoms to form distorted edge-sharing STl4Au2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Au1+ and four equivalent Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-29898
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Au-S-Tl; Tl2Au4S3; crystal structure
- OSTI Identifier:
- 1204327
- DOI:
- https://doi.org/10.17188/1204327
Citation Formats
Materials Data on Tl2Au4S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204327.
Materials Data on Tl2Au4S3 by Materials Project. United States. doi:https://doi.org/10.17188/1204327
2020.
"Materials Data on Tl2Au4S3 by Materials Project". United States. doi:https://doi.org/10.17188/1204327. https://www.osti.gov/servlets/purl/1204327. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204327,
title = {Materials Data on Tl2Au4S3 by Materials Project},
abstractNote = {Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.36 Å. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S2- atoms. Both Au–Tl bond lengths are 3.21 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. Tl1+ is bonded in a 1-coordinate geometry to four Au1+, one Tl1+, and six S2- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–S bond distances ranging from 2.98–3.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Au1+ and four equivalent Tl1+ atoms to form distorted edge-sharing STl4Au2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Au1+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1204327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}