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Title: Materials Data on La8Al7BO24 by Materials Project

Abstract

La8Al7BO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one BO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.71 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that sharemore » corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.90 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-997588
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; La8Al7BO24; Al-B-La-O
OSTI Identifier:
1317254
DOI:
https://doi.org/10.17188/1317254

Citation Formats

The Materials Project. Materials Data on La8Al7BO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317254.
The Materials Project. Materials Data on La8Al7BO24 by Materials Project. United States. doi:https://doi.org/10.17188/1317254
The Materials Project. 2020. "Materials Data on La8Al7BO24 by Materials Project". United States. doi:https://doi.org/10.17188/1317254. https://www.osti.gov/servlets/purl/1317254. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317254,
title = {Materials Data on La8Al7BO24 by Materials Project},
author = {The Materials Project},
abstractNote = {La8Al7BO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one BO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.71 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.90 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms.},
doi = {10.17188/1317254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}