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Title: Materials Data on CaLaAl3O7 by Materials Project

Abstract

LaCaAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaLa2Al tetrahedra and edges with two equivalent OCa2LaAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+more » and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Al3+ atom to form distorted OCaLa2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two OLa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227111
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaLaAl3O7; Al-Ca-La-O
OSTI Identifier:
1688936
DOI:
https://doi.org/10.17188/1688936

Citation Formats

The Materials Project. Materials Data on CaLaAl3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688936.
The Materials Project. Materials Data on CaLaAl3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1688936
The Materials Project. 2020. "Materials Data on CaLaAl3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1688936. https://www.osti.gov/servlets/purl/1688936. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688936,
title = {Materials Data on CaLaAl3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCaAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaLa2Al tetrahedra and edges with two equivalent OCa2LaAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Al3+ atom to form distorted OCaLa2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two OLa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms.},
doi = {10.17188/1688936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}