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Title: Materials Data on Ba3Th by Materials Project

Abstract

Ba3Th is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Th atoms to form distorted BaBa8Th4 cuboctahedra that share corners with four equivalent ThBa12 cuboctahedra, corners with fourteen equivalent BaBa8Th4 cuboctahedra, edges with six equivalent ThBa12 cuboctahedra, edges with twelve equivalent BaBa8Th4 cuboctahedra, faces with four equivalent ThBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Th4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 3.99–4.45 Å. There are two shorter (3.99 Å) and two longer (4.22 Å) Ba–Th bond lengths. Th is bonded to twelve equivalent Ba atoms to form ThBa12 cuboctahedra that share corners with six equivalent ThBa12 cuboctahedra, corners with twelve equivalent BaBa8Th4 cuboctahedra, edges with eighteen equivalent BaBa8Th4 cuboctahedra, faces with eight equivalent ThBa12 cuboctahedra, and faces with twelve equivalent BaBa8Th4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1183363
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; Ba3Th; Ba-Th
OSTI Identifier:
1746430
DOI:
https://doi.org/10.17188/1746430

Citation Formats

The Materials Project. Materials Data on Ba3Th by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746430.
The Materials Project. Materials Data on Ba3Th by Materials Project. United States. doi:https://doi.org/10.17188/1746430
The Materials Project. 2020. "Materials Data on Ba3Th by Materials Project". United States. doi:https://doi.org/10.17188/1746430. https://www.osti.gov/servlets/purl/1746430. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746430,
title = {Materials Data on Ba3Th by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Th is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Th atoms to form distorted BaBa8Th4 cuboctahedra that share corners with four equivalent ThBa12 cuboctahedra, corners with fourteen equivalent BaBa8Th4 cuboctahedra, edges with six equivalent ThBa12 cuboctahedra, edges with twelve equivalent BaBa8Th4 cuboctahedra, faces with four equivalent ThBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Th4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 3.99–4.45 Å. There are two shorter (3.99 Å) and two longer (4.22 Å) Ba–Th bond lengths. Th is bonded to twelve equivalent Ba atoms to form ThBa12 cuboctahedra that share corners with six equivalent ThBa12 cuboctahedra, corners with twelve equivalent BaBa8Th4 cuboctahedra, edges with eighteen equivalent BaBa8Th4 cuboctahedra, faces with eight equivalent ThBa12 cuboctahedra, and faces with twelve equivalent BaBa8Th4 cuboctahedra.},
doi = {10.17188/1746430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}