DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs2InHgCl6 by Materials Project

Abstract

Cs2HgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.87 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112904
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; Cs2InHgCl6; Cl-Cs-Hg-In
OSTI Identifier:
1731800
DOI:
https://doi.org/10.17188/1731800

Citation Formats

The Materials Project. Materials Data on Cs2InHgCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731800.
The Materials Project. Materials Data on Cs2InHgCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1731800
The Materials Project. 2020. "Materials Data on Cs2InHgCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1731800. https://www.osti.gov/servlets/purl/1731800. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1731800,
title = {Materials Data on Cs2InHgCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2HgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m 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, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.87 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.},
doi = {10.17188/1731800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}