U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(AuF4)2 by Materials Project
Abstract
Ba(AuF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.65 Å) and four longer (2.80 Å) Ba–F bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and one Au3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Au3+ atom.
- Publication Date:
- Other Number(s):
- mp-28719
- 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-F; Ba(AuF4)2; crystal structure
- OSTI Identifier:
- 1202786
- DOI:
- https://doi.org/10.17188/1202786
Citation Formats
Materials Data on Ba(AuF4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202786.
Materials Data on Ba(AuF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202786
2020.
"Materials Data on Ba(AuF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202786. https://www.osti.gov/servlets/purl/1202786. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202786,
title = {Materials Data on Ba(AuF4)2 by Materials Project},
abstractNote = {Ba(AuF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.65 Å) and four longer (2.80 Å) Ba–F bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and one Au3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Au3+ atom.},
doi = {10.17188/1202786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}