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Title: Materials Data on BaLa3 by Materials Project

Abstract

BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteenmore » LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1183383
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; BaLa3; Ba-La
OSTI Identifier:
1685189
DOI:
https://doi.org/10.17188/1685189

Citation Formats

The Materials Project. Materials Data on BaLa3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685189.
The Materials Project. Materials Data on BaLa3 by Materials Project. United States. doi:https://doi.org/10.17188/1685189
The Materials Project. 2020. "Materials Data on BaLa3 by Materials Project". United States. doi:https://doi.org/10.17188/1685189. https://www.osti.gov/servlets/purl/1685189. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685189,
title = {Materials Data on BaLa3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra.},
doi = {10.17188/1685189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}