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Title: 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}
}