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Title: Materials Data on BaAgO2 by Materials Project

Abstract

BaAgO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.96 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ag2+ atom to form distorted OBa5Ag octahedra that share corners with four equivalent OBa5Ag octahedra, corners with seven equivalent OBa2Ag3 trigonal bipyramids, edges with eight equivalent OBa5Ag octahedra, and faces with two equivalent OBa2Ag3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ag2+ atoms to form OBa2Ag3 trigonal bipyramids that share corners with seven equivalent OBa5Ag octahedra, corners with four equivalent OBa2Ag3 trigonal bipyramids, edges with two equivalent OBa2Ag3 trigonal bipyramids, and faces with two equivalent OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

Publication Date:
Other Number(s):
mp-996979
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; BaAgO2; Ag-Ba-O
OSTI Identifier:
1317097
DOI:
https://doi.org/10.17188/1317097

Citation Formats

The Materials Project. Materials Data on BaAgO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317097.
The Materials Project. Materials Data on BaAgO2 by Materials Project. United States. doi:https://doi.org/10.17188/1317097
The Materials Project. 2020. "Materials Data on BaAgO2 by Materials Project". United States. doi:https://doi.org/10.17188/1317097. https://www.osti.gov/servlets/purl/1317097. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317097,
title = {Materials Data on BaAgO2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAgO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.96 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ag2+ atom to form distorted OBa5Ag octahedra that share corners with four equivalent OBa5Ag octahedra, corners with seven equivalent OBa2Ag3 trigonal bipyramids, edges with eight equivalent OBa5Ag octahedra, and faces with two equivalent OBa2Ag3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ag2+ atoms to form OBa2Ag3 trigonal bipyramids that share corners with seven equivalent OBa5Ag octahedra, corners with four equivalent OBa2Ag3 trigonal bipyramids, edges with two equivalent OBa2Ag3 trigonal bipyramids, and faces with two equivalent OBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},
doi = {10.17188/1317097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}