U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTh3 by Materials Project
Abstract
BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Th atoms to form BaTh12 cuboctahedra that share corners with four equivalent BaTh12 cuboctahedra, corners with eight equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen equivalent ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Ba–Th bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Ba and eight Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Th–Th bond lengths are 3.68 Å. In the second Th site, Th is bonded to four equivalent Ba and eight equivalent Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent ThBa4Th8 cuboctahedra, corners with eight equivalent BaTh12 cuboctahedra, edges with twenty-four ThBa4Th8 cuboctahedra, faces with six equivalent BaTh12 cuboctahedra, and faces with twelve ThBa4Th8 cuboctahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-984796
- 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; BaTh3; Ba-Th
- OSTI Identifier:
- 1316632
- DOI:
- https://doi.org/10.17188/1316632
Citation Formats
The Materials Project. Materials Data on BaTh3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316632.
The Materials Project. Materials Data on BaTh3 by Materials Project. United States. doi:https://doi.org/10.17188/1316632
The Materials Project. 2020.
"Materials Data on BaTh3 by Materials Project". United States. doi:https://doi.org/10.17188/1316632. https://www.osti.gov/servlets/purl/1316632. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316632,
title = {Materials Data on BaTh3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Th atoms to form BaTh12 cuboctahedra that share corners with four equivalent BaTh12 cuboctahedra, corners with eight equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen equivalent ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Ba–Th bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Ba and eight Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Th–Th bond lengths are 3.68 Å. In the second Th site, Th is bonded to four equivalent Ba and eight equivalent Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent ThBa4Th8 cuboctahedra, corners with eight equivalent BaTh12 cuboctahedra, edges with twenty-four ThBa4Th8 cuboctahedra, faces with six equivalent BaTh12 cuboctahedra, and faces with twelve ThBa4Th8 cuboctahedra.},
doi = {10.17188/1316632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}