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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-28788
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2020},
month = {4}
}