Materials Data on Cs2ThCl6 by Materials Project
Abstract
Cs2ThCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent ThCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent ThCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.90 Å. Th4+ is bonded to six equivalent Cl1- atoms to form ThCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Th–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Th4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-27501
- 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; Cs2ThCl6; Cl-Cs-Th
- OSTI Identifier:
- 1201720
- DOI:
- https://doi.org/10.17188/1201720
Citation Formats
The Materials Project. Materials Data on Cs2ThCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201720.
The Materials Project. Materials Data on Cs2ThCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1201720
The Materials Project. 2020.
"Materials Data on Cs2ThCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1201720. https://www.osti.gov/servlets/purl/1201720. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1201720,
title = {Materials Data on Cs2ThCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ThCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent ThCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent ThCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.90 Å. Th4+ is bonded to six equivalent Cl1- atoms to form ThCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Th–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Th4+ atom.},
doi = {10.17188/1201720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}