U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaThBr6 by Materials Project
Abstract
BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-570615
- 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; BaThBr6; Ba-Br-Th
- OSTI Identifier:
- 1275818
- DOI:
- https://doi.org/10.17188/1275818
Citation Formats
The Materials Project. Materials Data on BaThBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275818.
The Materials Project. Materials Data on BaThBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1275818
The Materials Project. 2020.
"Materials Data on BaThBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1275818. https://www.osti.gov/servlets/purl/1275818. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1275818,
title = {Materials Data on BaThBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.},
doi = {10.17188/1275818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}