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Title: Materials Data on BaLa2O4 by Materials Project

Abstract

BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-752726
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; BaLa2O4; Ba-La-O
OSTI Identifier:
1288792
DOI:
https://doi.org/10.17188/1288792

Citation Formats

The Materials Project. Materials Data on BaLa2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288792.
The Materials Project. Materials Data on BaLa2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1288792
The Materials Project. 2020. "Materials Data on BaLa2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1288792. https://www.osti.gov/servlets/purl/1288792. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1288792,
title = {Materials Data on BaLa2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.},
doi = {10.17188/1288792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}