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Title: Materials Data on BaLaInO4 by Materials Project

Abstract

BaLaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.23 Å. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of In–O bond distances ranging from 2.15–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms.

Publication Date:
Other Number(s):
mp-1228083
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; BaLaInO4; Ba-In-La-O
OSTI Identifier:
1655931
DOI:
https://doi.org/10.17188/1655931

Citation Formats

The Materials Project. Materials Data on BaLaInO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655931.
The Materials Project. Materials Data on BaLaInO4 by Materials Project. United States. doi:https://doi.org/10.17188/1655931
The Materials Project. 2019. "Materials Data on BaLaInO4 by Materials Project". United States. doi:https://doi.org/10.17188/1655931. https://www.osti.gov/servlets/purl/1655931. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1655931,
title = {Materials Data on BaLaInO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.23 Å. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of In–O bond distances ranging from 2.15–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms.},
doi = {10.17188/1655931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}