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Title: Materials Data on Ba2AuO4 by Materials Project

Abstract

Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent AuO4 trigonal pyramids and edges with six equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. Au is bonded to four equivalent O atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. All Au–O bond lengths are 2.08 Å. O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Au atom.

Authors:
Publication Date:
Other Number(s):
mp-1214785
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; Ba2AuO4; Au-Ba-O
OSTI Identifier:
1663098
DOI:
https://doi.org/10.17188/1663098

Citation Formats

The Materials Project. Materials Data on Ba2AuO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663098.
The Materials Project. Materials Data on Ba2AuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1663098
The Materials Project. 2019. "Materials Data on Ba2AuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1663098. https://www.osti.gov/servlets/purl/1663098. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663098,
title = {Materials Data on Ba2AuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent AuO4 trigonal pyramids and edges with six equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. Au is bonded to four equivalent O atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. All Au–O bond lengths are 2.08 Å. O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Au atom.},
doi = {10.17188/1663098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}