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Title: Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.69 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with six AlO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO6 octahedra and corners withmore » two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-771703
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; LaAlO3; Al-La-O
OSTI Identifier:
1300774
DOI:
10.17188/1300774

Citation Formats

The Materials Project. Materials Data on LaAlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300774.
The Materials Project. Materials Data on LaAlO3 by Materials Project. United States. doi:10.17188/1300774.
The Materials Project. 2020. "Materials Data on LaAlO3 by Materials Project". United States. doi:10.17188/1300774. https://www.osti.gov/servlets/purl/1300774. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1300774,
title = {Materials Data on LaAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.69 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with six AlO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms.},
doi = {10.17188/1300774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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