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Title: Materials Data on Ba4AgAuO6 by Materials Project

Abstract

Ba4AuAgO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Au–O bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.53 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Ag1+ atom to form distorted OBa5Ag octahedra that share corners with eleven OBa5Ag octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the second O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form OBa5Au octahedra that sharemore » corners with eleven OBa5Au octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O2- site, O2- is bonded to four Ba2+, one Au3+, and one Ag1+ atom to form OBa4AgAu octahedra that share corners with thirteen OBa5Ag octahedra, an edgeedge with one OBa4AgAu octahedra, and faces with five OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–66°.« less

Authors:
Publication Date:
Other Number(s):
mp-556896
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; Ba4AgAuO6; Ag-Au-Ba-O
OSTI Identifier:
1269601
DOI:
https://doi.org/10.17188/1269601

Citation Formats

The Materials Project. Materials Data on Ba4AgAuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269601.
The Materials Project. Materials Data on Ba4AgAuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1269601
The Materials Project. 2020. "Materials Data on Ba4AgAuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1269601. https://www.osti.gov/servlets/purl/1269601. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269601,
title = {Materials Data on Ba4AgAuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4AuAgO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Au–O bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.53 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Ag1+ atom to form distorted OBa5Ag octahedra that share corners with eleven OBa5Ag octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the second O2- site, O2- is bonded to five Ba2+ and one Au3+ atom to form OBa5Au octahedra that share corners with eleven OBa5Au octahedra, edges with eight OBa5Ag octahedra, and faces with two equivalent OBa4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O2- site, O2- is bonded to four Ba2+, one Au3+, and one Ag1+ atom to form OBa4AgAu octahedra that share corners with thirteen OBa5Ag octahedra, an edgeedge with one OBa4AgAu octahedra, and faces with five OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–66°.},
doi = {10.17188/1269601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}