U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsHgCl3 by Materials Project
Abstract
CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.70 Å) and three longer (2.71 Å) Hg–Cl bond lengths. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228834
- 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; CsHgCl3; Cl-Cs-Hg
- OSTI Identifier:
- 1749381
- DOI:
- https://doi.org/10.17188/1749381
Citation Formats
The Materials Project. Materials Data on CsHgCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749381.
The Materials Project. Materials Data on CsHgCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1749381
The Materials Project. 2020.
"Materials Data on CsHgCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1749381. https://www.osti.gov/servlets/purl/1749381. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749381,
title = {Materials Data on CsHgCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.70 Å) and three longer (2.71 Å) Hg–Cl bond lengths. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.},
doi = {10.17188/1749381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}