Materials Data on Ta5AuS by Materials Project
Abstract
AuTa5S crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 3.02 Å. Both Ta–Au bond lengths are 3.11 Å. Both Ta–S bond lengths are 2.48 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 2.87 Å. Both Ta–Au bond lengths are 2.83 Å. Both Ta–S bond lengths are 2.50 Å. In the third Ta site, Ta is bonded in a distorted q6 geometry to twelve Ta atoms. There are three shorter (2.84 Å) and three longer (2.93 Å) Ta–Ta bond lengths. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Ta and three equivalent Au atoms. All Ta–Au bond lengths are 2.77 Å. Au is bonded in a 9-coordinate geometry to nine Ta atoms. S is bonded to six Ta atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-669370
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ta5AuS; Au-S-Ta
- OSTI Identifier:
- 1281598
- DOI:
- https://doi.org/10.17188/1281598
Citation Formats
The Materials Project. Materials Data on Ta5AuS by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281598.
The Materials Project. Materials Data on Ta5AuS by Materials Project. United States. doi:https://doi.org/10.17188/1281598
The Materials Project. 2020.
"Materials Data on Ta5AuS by Materials Project". United States. doi:https://doi.org/10.17188/1281598. https://www.osti.gov/servlets/purl/1281598. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1281598,
title = {Materials Data on Ta5AuS by Materials Project},
author = {The Materials Project},
abstractNote = {AuTa5S crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 3.02 Å. Both Ta–Au bond lengths are 3.11 Å. Both Ta–S bond lengths are 2.48 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 2.87 Å. Both Ta–Au bond lengths are 2.83 Å. Both Ta–S bond lengths are 2.50 Å. In the third Ta site, Ta is bonded in a distorted q6 geometry to twelve Ta atoms. There are three shorter (2.84 Å) and three longer (2.93 Å) Ta–Ta bond lengths. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Ta and three equivalent Au atoms. All Ta–Au bond lengths are 2.77 Å. Au is bonded in a 9-coordinate geometry to nine Ta atoms. S is bonded to six Ta atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°.},
doi = {10.17188/1281598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}