U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Tl3Au by Materials Project
Abstract
Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond lengthmore »
- Publication Date:
- Other Number(s):
- mp-1228331
- 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; Ba2Tl3Au; crystal structure
- OSTI Identifier:
- 1677939
- DOI:
- https://doi.org/10.17188/1677939
Citation Formats
Materials Data on Ba2Tl3Au by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1677939.
Materials Data on Ba2Tl3Au by Materials Project. United States. doi:https://doi.org/10.17188/1677939
2019.
"Materials Data on Ba2Tl3Au by Materials Project". United States. doi:https://doi.org/10.17188/1677939. https://www.osti.gov/servlets/purl/1677939. Pub date:Sun Jan 13 04:00:00 UTC 2019
@article{osti_1677939,
title = {Materials Data on Ba2Tl3Au by Materials Project},
abstractNote = {Ba2AuTl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent Au and nine Tl atoms. There are one shorter (3.51 Å) and two longer (3.65 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.61–4.03 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine Tl atoms. There are two shorter (3.76 Å) and one longer (3.95 Å) Ba–Au bond lengths. There are a spread of Ba–Tl bond distances ranging from 3.55–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four Tl atoms. There are a spread of Au–Tl bond distances ranging from 2.99–3.36 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to six Ba, one Au, and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.13 Å. In the second Tl site, Tl is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and one Tl atom. The Tl–Tl bond length is 3.25 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Ba, one Au, and three Tl atoms.},
doi = {10.17188/1677939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}