U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Tl7Au by Materials Project
Abstract
Ba2AuTl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Au and eleven Tl atoms. Both Ba–Au bond lengths are 3.99 Å. There are a spread of Ba–Tl bond distances ranging from 3.68–3.85 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and eleven Tl atoms. There are two shorter (3.79 Å) and one longer (3.84 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.66–3.94 Å. Au is bonded in a 5-coordinate geometry to five Ba and five Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.88–3.00 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to two equivalent Ba and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.46 Å. In the second Tl site, Tl is bonded in a distorted single-bond geometry to two equivalent Ba, one Au, and four Tl atoms. There are two shorter (3.20 Å) and one longer (3.56more »
- Publication Date:
- Other Number(s):
- mp-31071
- 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-Ba-Tl; Ba2Tl7Au; crystal structure
- OSTI Identifier:
- 1205398
- DOI:
- https://doi.org/10.17188/1205398
Citation Formats
Materials Data on Ba2Tl7Au by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205398.
Materials Data on Ba2Tl7Au by Materials Project. United States. doi:https://doi.org/10.17188/1205398
2020.
"Materials Data on Ba2Tl7Au by Materials Project". United States. doi:https://doi.org/10.17188/1205398. https://www.osti.gov/servlets/purl/1205398. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205398,
title = {Materials Data on Ba2Tl7Au by Materials Project},
abstractNote = {Ba2AuTl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Au and eleven Tl atoms. Both Ba–Au bond lengths are 3.99 Å. There are a spread of Ba–Tl bond distances ranging from 3.68–3.85 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and eleven Tl atoms. There are two shorter (3.79 Å) and one longer (3.84 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.66–3.94 Å. Au is bonded in a 5-coordinate geometry to five Ba and five Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.88–3.00 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to two equivalent Ba and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.46 Å. In the second Tl site, Tl is bonded in a distorted single-bond geometry to two equivalent Ba, one Au, and four Tl atoms. There are two shorter (3.20 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent Ba, one Au, and three Tl atoms. The Tl–Tl bond length is 3.41 Å. In the fourth Tl site, Tl is bonded in a 8-coordinate geometry to three equivalent Ba and five Tl atoms. The Tl–Tl bond length is 3.20 Å. In the fifth Tl site, Tl is bonded in a distorted bent 120 degrees geometry to four Ba, two equivalent Au, and one Tl atom. In the sixth Tl site, Tl is bonded in a distorted single-bond geometry to four Ba, one Au, and four Tl atoms. There are two shorter (3.18 Å) and one longer (3.28 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 8-coordinate geometry to four Ba and four Tl atoms.},
doi = {10.17188/1205398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}