U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(AuF6)2 by Materials Project
Abstract
BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1-more »
- Publication Date:
- Other Number(s):
- mp-558168
- 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(AuF6)2; crystal structure
- OSTI Identifier:
- 1270198
- DOI:
- https://doi.org/10.17188/1270198
Citation Formats
Materials Data on Ba(AuF6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270198.
Materials Data on Ba(AuF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270198
2020.
"Materials Data on Ba(AuF6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270198. https://www.osti.gov/servlets/purl/1270198. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1270198,
title = {Materials Data on Ba(AuF6)2 by Materials Project},
abstractNote = {BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.},
doi = {10.17188/1270198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}