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Title: Materials Data on BaAlGaO4 by Materials Project

Abstract

BaGaAlO4 crystallizes in the monoclinic C2 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 2.78–3.21 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent GaO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ga3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry tomore » two equivalent Ba2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1227987
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; BaAlGaO4; Al-Ba-Ga-O
OSTI Identifier:
1662724
DOI:
https://doi.org/10.17188/1662724

Citation Formats

The Materials Project. Materials Data on BaAlGaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662724.
The Materials Project. Materials Data on BaAlGaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1662724
The Materials Project. 2020. "Materials Data on BaAlGaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1662724. https://www.osti.gov/servlets/purl/1662724. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662724,
title = {Materials Data on BaAlGaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGaAlO4 crystallizes in the monoclinic C2 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 2.78–3.21 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent GaO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ga3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1662724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}