skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3Er4O9 by Materials Project

Abstract

Ba3Er4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.39 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.27 Å) Er–O bond lengths. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and threemore » longer (2.42 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.29 Å) Er–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Er3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-14853
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; Ba3Er4O9; Ba-Er-O
OSTI Identifier:
1190937
DOI:
10.17188/1190937

Citation Formats

The Materials Project. Materials Data on Ba3Er4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190937.
The Materials Project. Materials Data on Ba3Er4O9 by Materials Project. United States. doi:10.17188/1190937.
The Materials Project. 2020. "Materials Data on Ba3Er4O9 by Materials Project". United States. doi:10.17188/1190937. https://www.osti.gov/servlets/purl/1190937. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1190937,
title = {Materials Data on Ba3Er4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Er4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.39 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.27 Å) Er–O bond lengths. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.42 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.22 Å) and three longer (2.29 Å) Er–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Er3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Er3+ atoms.},
doi = {10.17188/1190937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: