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Title: Materials Data on Hg4As2I3 by Materials Project

Abstract

Hg4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Hg–As bond length is 2.59 Å. All Hg–I bond lengths are 2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.18–3.79 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.47 Å. I1- is bonded in a 2-coordinate geometry to five Hg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28590
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; Hg4As2I3; As-Hg-I
OSTI Identifier:
1202689
DOI:
https://doi.org/10.17188/1202689

Citation Formats

The Materials Project. Materials Data on Hg4As2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202689.
The Materials Project. Materials Data on Hg4As2I3 by Materials Project. United States. doi:https://doi.org/10.17188/1202689
The Materials Project. 2020. "Materials Data on Hg4As2I3 by Materials Project". United States. doi:https://doi.org/10.17188/1202689. https://www.osti.gov/servlets/purl/1202689. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1202689,
title = {Materials Data on Hg4As2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Hg–As bond length is 2.59 Å. All Hg–I bond lengths are 2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.18–3.79 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.47 Å. I1- is bonded in a 2-coordinate geometry to five Hg2+ atoms.},
doi = {10.17188/1202689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}