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Title: Materials Data on Ba4As2O by Materials Project

Abstract

Ba4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.29 Å) and four longer (3.76 Å) Ba–As bond lengths. The Ba–O bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ba–As bond lengths are 3.53 Å. Both Ba–O bond lengths are 2.61 Å. As3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-8300
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; Ba4As2O; As-Ba-O
OSTI Identifier:
1308024
DOI:
https://doi.org/10.17188/1308024

Citation Formats

The Materials Project. Materials Data on Ba4As2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308024.
The Materials Project. Materials Data on Ba4As2O by Materials Project. United States. doi:https://doi.org/10.17188/1308024
The Materials Project. 2020. "Materials Data on Ba4As2O by Materials Project". United States. doi:https://doi.org/10.17188/1308024. https://www.osti.gov/servlets/purl/1308024. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308024,
title = {Materials Data on Ba4As2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.29 Å) and four longer (3.76 Å) Ba–As bond lengths. The Ba–O bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ba–As bond lengths are 3.53 Å. Both Ba–O bond lengths are 2.61 Å. As3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1308024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}