U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba9(AuO6)2 by Materials Project
Abstract
Ba9(AuO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.73–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.37–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.78 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.51–2.92 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. Au3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28788
- 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; Ba9(AuO6)2; Au-Ba-O
- OSTI Identifier:
- 1202842
- DOI:
- https://doi.org/10.17188/1202842
Citation Formats
The Materials Project. Materials Data on Ba9(AuO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202842.
The Materials Project. Materials Data on Ba9(AuO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202842
The Materials Project. 2020.
"Materials Data on Ba9(AuO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202842. https://www.osti.gov/servlets/purl/1202842. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202842,
title = {Materials Data on Ba9(AuO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba9(AuO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.73–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.37–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.78 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.51–2.92 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.03–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form distorted OBa5Au octahedra that share corners with nine OBa5Au octahedra, an edgeedge with one OBa6 octahedra, and faces with two OBa5Au octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with eight OBa5Au octahedra, edges with five OBa6 octahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. In the third O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form distorted OBa5Au octahedra that share corners with seven OBa5Au octahedra, edges with three equivalent OBa6 octahedra, and faces with two OBa5Au octahedra. The corner-sharing octahedra tilt angles range from 38–75°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Au3+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of corner, edge, and face-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 27–75°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Au3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms.},
doi = {10.17188/1202842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}